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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:44:38 UTC

Update Date

2021-09-24 20:44:38 UTC

HMDB ID

HMDB0304881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elexacaftor/Ivacaftor/Tezacaftor

Description

Elexacaftor/Ivacaftor/Tezacaftor belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. Based on a literature review very few articles have been published on Elexacaftor/Ivacaftor/Tezacaftor.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242122452D          

 41 44  0  0  1  0            999 V2000
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.2505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    3.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    2.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347   -2.5371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -1.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -3.2713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -2.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 37  2  0  0  0  0
 24 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END

HMDB0304881
     RDKit          3D
Elexacaftor/Ivacaftor/Tezacaftor
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.3820    2.2926    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    2.8559    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    4.1458    1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087    4.3360    0.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    5.5201    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.2322    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    2.2872    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    0.6516    1.8481 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0763    0.6610    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -0.2788    2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.3553    0.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.1006   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.1410   -1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.2758   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.8222    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.8048    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.2332   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.0670   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.4970   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.1727   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4767   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.9408    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.5789    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.7945    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    2.5064    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5975   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    0.3854    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179    0.4600    0.6295 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.3040   -0.1017 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -0.2947    2.1407 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.4961    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.2413   -0.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.2528   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.3536   -1.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5204   -2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -3.9469   -3.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5898   -4.9570   -3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -4.1395   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -3.4145   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.9335   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -4.3916   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8016    3.1017    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.5939    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    5.7740   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    6.4085    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    5.2322   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    3.0257    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.5713   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8703    1.6101    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.0217   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2405    1.9343    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6751    1.9110   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4525   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.7604   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.9501   -4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -5.8936   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.2779   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -4.6090   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5476   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -5.2015   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3801   -4.2686   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  2  0
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 11 12  1  0
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 21 31  2  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  7  2  1  0
 33 14  1  0
 39 34  1  0
 31 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
 11 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  0
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 35 62  1  0
 35 63  1  0
 36 64  1  6
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
M  END


  Mrv1652309242122452D          

 41 44  0  0  1  0            999 V2000
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9679   -2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1800   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347   -2.5371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -1.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -3.2713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -2.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 37  2  0  0  0  0
 24 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304881

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

> <INCHI_KEY>
MVRHVFSOIWFBTE-INIZCTEOSA-N

> <FORMULA>
C26H34F3N7O4S

> <MOLECULAR_WEIGHT>
597.66

> <EXACT_MASS>
597.234508266

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.59250349960553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.037833923000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1061834509581665

> <JCHEM_PKA_STRONGEST_BASIC>
2.24629539082287

> <JCHEM_POLAR_SURFACE_AREA>
124.24000000000001

> <JCHEM_REFRACTIVITY>
160.1287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dimethylpyrazol-4-ylsulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304881
     RDKit          3D
Elexacaftor/Ivacaftor/Tezacaftor
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.3820    2.2926    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    2.8559    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    4.1458    1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087    4.3360    0.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    5.5201    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.2322    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    2.2872    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    0.6516    1.8481 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0763    0.6610    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -0.2788    2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.3553    0.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.1006   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.1410   -1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.2758   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.8222    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.8048    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.2332   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.0670   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.4970   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.1727   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4767   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.9408    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.5789    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.7945    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    2.5064    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5975   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    0.3854    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179    0.4600    0.6295 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.3040   -0.1017 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -0.2947    2.1407 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.4961    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.2413   -0.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.2528   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.3536   -1.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5204   -2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -3.9469   -3.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5898   -4.9570   -3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -4.1395   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -3.4145   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.9335   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -4.3916   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221    1.7310    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016    3.1017    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.5939    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    5.7740   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    6.4085    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    5.2322   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    3.0257    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.5713   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.6423    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    1.6101    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.0217   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.3850   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552    0.8373    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    2.5058    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    3.5151    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739    2.5292    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405    1.9343    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.0215   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    3.4249   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.9110   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4525   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.7604   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.9501   -4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -5.8936   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.2779   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -4.6090   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5476   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -5.2015   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -3.8647    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.3544    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -2.4424   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.1084    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -5.4003   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -4.2686   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 21 31  2  0
 17 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  7  2  1  0
 33 14  1  0
 39 34  1  0
 31 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
 11 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  6
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.521  -3.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.553  -0.202   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.912  -0.678   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.873   1.304   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       0.272   2.334   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -0.759   3.479   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.302   1.190   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.416   3.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.255   4.896   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.662   5.523   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.982   7.029   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.692   4.378   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.922   3.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.549   1.638   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.130  -4.324   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.969  -5.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.376  -6.482   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.407  -5.338   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.938  -5.499   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.843  -4.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.375  -4.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.536  -2.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.214  -5.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.907  -4.575   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0     -14.438  -4.736   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0     -13.068  -3.043   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0     -12.746  -6.106   0.000  0.00  0.00           F+0
HETATM   37  N   UNK     0      -6.637  -4.004   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.364  -1.166   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24    7   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   27   24                                                       
CONECT   38    4   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0304881
HETATM    1  C1  UNL     1      -7.382   2.293   3.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.528   2.856   2.363  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.687   4.146   1.845  1.00  0.00           N  
HETATM    4  N2  UNL     1      -5.809   4.336   0.880  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.636   5.520   0.013  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.077   3.232   0.733  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.540   2.287   1.675  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.762   0.652   1.848  1.00  0.00           S  
HETATM    9  O1  UNL     1      -4.076   0.661   3.190  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.953  -0.279   2.008  1.00  0.00           O  
HETATM   11  N3  UNL     1      -3.874   0.355   0.512  1.00  0.00           N  
HETATM   12  C6  UNL     1      -3.111   0.101  -0.652  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.200   0.141  -1.765  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.604  -0.276  -0.318  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.039   0.822   0.330  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.380   0.805   0.423  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.123  -0.233  -0.096  1.00  0.00           C  
HETATM   18  N4  UNL     1       2.551  -0.067  -0.226  1.00  0.00           N  
HETATM   19  C11 UNL     1       3.189  -0.497  -1.351  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.488  -0.173  -1.248  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.676   0.477  -0.025  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.872   0.941   0.398  1.00  0.00           O  
HETATM   23  C14 UNL     1       6.441   1.579   1.463  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.946   1.795   1.135  1.00  0.00           C  
HETATM   25  C16 UNL     1       8.557   2.506   2.290  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.945   2.597  -0.152  1.00  0.00           C  
HETATM   27  C18 UNL     1       8.543   0.385   0.943  1.00  0.00           C  
HETATM   28  F1  UNL     1       9.918   0.460   0.629  1.00  0.00           F  
HETATM   29  F2  UNL     1       7.904  -0.304  -0.102  1.00  0.00           F  
HETATM   30  F3  UNL     1       8.431  -0.295   2.141  1.00  0.00           F  
HETATM   31  N5  UNL     1       3.436   0.496   0.531  1.00  0.00           N  
HETATM   32  N6  UNL     1       0.489  -1.241  -0.687  1.00  0.00           N  
HETATM   33  C19 UNL     1      -0.923  -1.253  -0.792  1.00  0.00           C  
HETATM   34  N7  UNL     1      -1.466  -2.354  -1.515  1.00  0.00           N  
HETATM   35  C20 UNL     1      -1.204  -2.520  -2.961  1.00  0.00           C  
HETATM   36  C21 UNL     1      -1.663  -3.947  -3.252  1.00  0.00           C  
HETATM   37  C22 UNL     1      -0.590  -4.957  -3.109  1.00  0.00           C  
HETATM   38  C23 UNL     1      -2.798  -4.139  -2.255  1.00  0.00           C  
HETATM   39  C24 UNL     1      -2.257  -3.415  -1.038  1.00  0.00           C  
HETATM   40  C25 UNL     1      -3.437  -2.934  -0.231  1.00  0.00           C  
HETATM   41  C26 UNL     1      -1.441  -4.392  -0.162  1.00  0.00           C  
HETATM   42  H1  UNL     1      -8.222   1.731   2.934  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.802   3.102   4.079  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.832   1.594   4.073  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.572   5.774  -0.089  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.146   6.409   0.333  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.113   5.232  -0.985  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.292   3.026   0.038  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.912   0.571  -0.335  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.632   1.642   0.735  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.870   1.610   0.924  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.746  -1.022  -2.190  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.260  -0.385  -1.969  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.455   0.837   2.361  1.00  0.00           H  
HETATM   55  H14 UNL     1       6.025   2.506   1.807  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.097   3.515   2.333  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.674   2.529   2.290  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.240   1.934   3.195  1.00  0.00           H  
HETATM   59  H18 UNL     1       8.916   3.022  -0.390  1.00  0.00           H  
HETATM   60  H19 UNL     1       7.159   3.425  -0.101  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.675   1.911  -1.002  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.085  -2.452  -3.110  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.641  -1.760  -3.619  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.993  -3.950  -4.303  1.00  0.00           H  
HETATM   65  H24 UNL     1      -0.926  -5.894  -2.657  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.144  -5.278  -4.094  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.297  -4.609  -2.511  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.672  -3.548  -2.638  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.056  -5.202  -2.047  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.011  -3.865   0.087  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.144  -2.354   0.654  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.136  -2.442  -0.935  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.714  -4.108   0.868  1.00  0.00           H  
HETATM   74  H33 UNL     1      -1.823  -5.400  -0.330  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.380  -4.269  -0.259  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    6
CONECT    5   45   46   47
CONECT    6    7    7   48
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   49
CONECT   12   13   13   14
CONECT   14   15   15   33
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   32
CONECT   18   19   31
CONECT   19   20   20   52
CONECT   20   21   53
CONECT   21   22   31   31
CONECT   22   23
CONECT   23   24   54   55
CONECT   24   25   26   27
CONECT   25   56   57   58
CONECT   26   59   60   61
CONECT   27   28   29   30
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   39
CONECT   35   36   62   63
CONECT   36   37   38   64
CONECT   37   65   66   67
CONECT   38   39   68   69
CONECT   39   40   41
CONECT   40   70   71   72
CONECT   41   73   74   75
END

HMDB0304881
     RDKit          3D
Elexacaftor/Ivacaftor/Tezacaftor
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.3820    2.2926    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    2.8559    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    4.1458    1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087    4.3360    0.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    5.5201    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.2322    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    2.2872    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    0.6516    1.8481 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0763    0.6610    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -0.2788    2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.3553    0.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.1006   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.1410   -1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.2758   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.8222    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.8048    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.2332   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.0670   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.4970   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.1727   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4767   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.9408    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.5789    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.7945    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    2.5064    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5975   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    0.3854    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179    0.4600    0.6295 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.3040   -0.1017 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -0.2947    2.1407 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.4961    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.2413   -0.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.2528   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.3536   -1.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5204   -2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -3.9469   -3.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5898   -4.9570   -3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -4.1395   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -3.4145   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.9335   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -4.3916   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221    1.7310    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016    3.1017    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.5939    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    5.7740   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    6.4085    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    5.2322   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    3.0257    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.5713   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.6423    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    1.6101    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.0217   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.3850   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552    0.8373    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    2.5058    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    3.5151    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739    2.5292    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405    1.9343    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.0215   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    3.4249   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.9110   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4525   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.7604   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.9501   -4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -5.8936   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.2779   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -4.6090   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5476   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -5.2015   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -3.8647    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.3544    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -2.4424   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.1084    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -5.4003   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -4.2686   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 21 31  2  0
 17 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  7  2  1  0
 33 14  1  0
 39 34  1  0
 31 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
 11 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  6
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate	HMDB
N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulphonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate	HMDB
N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulphonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidic acid	HMDB

Chemical Formula

C₂₆H₃₄F₃N₇O₄S

Average Molecular Weight

597.66

Monoisotopic Molecular Weight

597.234508266

IUPAC Name

N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

Traditional Name

N-(1,3-dimethylpyrazol-4-ylsulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

CAS Registry Number

Not Available

SMILES

C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1

InChI Identifier

InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

InChI Key

MVRHVFSOIWFBTE-INIZCTEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrazolylpyridines

Direct Parent

Pyrazolylpyridines

Alternative Parents

Substituents

2-pyrazolylpyridine
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
Nicotinamide
Dialkylarylamine
Aminopyridine
Alkyl aryl ether
Imidolactam
Heteroaromatic compound
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Pyrazole
Azole
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	5.04	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.13 m³·mol⁻¹	ChemAxon
Polarizability	60.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.606	32859911
AllCCS	[M+H-H2O]+	232.481	32859911
AllCCS	[M+Na]+	234.897	32859911
AllCCS	[M+NH4]+	234.614	32859911
AllCCS	[M-H]-	229.331	32859911
AllCCS	[M+Na-2H]-	231.128	32859911
AllCCS	[M+HCOO]-	233.236	32859911
DeepCCS	[M+H]+	224.467	30932474
DeepCCS	[M-H]-	222.208	30932474
DeepCCS	[M-2H]-	255.446	30932474
DeepCCS	[M+Na]+	230.21	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.062 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3111.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	759.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	803.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1668.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	574.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1959.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	530.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	189.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	343.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C	3798.8	Semi standard non polar	33892256
Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C	4339.6	Standard non polar	33892256
Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C	4798.6	Standard polar	33892256
Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C	3988.9	Semi standard non polar	33892256
Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C	4585.6	Standard non polar	33892256
Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1	CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C	4810.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 10V, Positive-QTOF	splash10-0002-0000090000-a5aa665f1d4a2a6ff0ea	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 20V, Positive-QTOF	splash10-0002-1000090000-253b67dbaeac09e0a470	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 40V, Positive-QTOF	splash10-0002-9052220000-90feadeed6d38b98d472	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 10V, Negative-QTOF	splash10-0002-0000090000-96216a46e0d466fb16c6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 20V, Negative-QTOF	splash10-0gvn-0200290000-8cc546152e557b4a254b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elexacaftor/Ivacaftor/Tezacaftor 40V, Negative-QTOF	splash10-014s-2410930000-b7cdaa8e6e68be17c1ca	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75531299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134587348

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Elexacaftor/Ivacaftor/Tezacaftor (HMDB0304881)

MOL for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

3D MOL for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

3D SDF for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

3D-SDF for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

PDB for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

3D PDB for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

SMILES for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

INCHI for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

Structure for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

3D Structure for HMDB0304881 (Elexacaftor/Ivacaftor/Tezacaftor)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra