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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:27 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248292

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol

Description

2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-{4-[(2s)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112103332D          

 35 37  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.8250    0.0000 C   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
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0248292
     RDKit          3D
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.2466   -3.9497   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -2.9932   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -2.2021    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.2534    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1324    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2381   -0.3570   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
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    3.2781   -1.8217   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.2451   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5881   -0.9194    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 20  1  0
 16 10  1  0
  1 36  1  0
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  5 40  1  0
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 35 55  1  0
M  END


  Mrv1652309112103332D          

 35 37  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0329    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 16 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  2  0  0  0  0
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 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248292

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC1CN(CCN1C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C1=CN=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)

> <INCHI_KEY>
SIFKNECWLVONIH-UHFFFAOYSA-N

> <FORMULA>
C21H20F6N4O3S

> <MOLECULAR_WEIGHT>
522.47

> <EXACT_MASS>
522.116030672

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.085029272364956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.563386353666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.502961649880143

> <JCHEM_PKA_STRONGEST_BASIC>
2.6823962694517425

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
117.44200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(6-aminopyridin-3-ylsulfonyl)-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248292
     RDKit          3D
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.2466   -3.9497   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -2.9932   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -2.2021    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.2534    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1324    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.0647    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.3570   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6782    0.3239   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.8217   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.2451   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.5590   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    2.1099   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.3055   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.8730    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.0545    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -0.4930    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.2319    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    1.2322    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.0077    0.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.0329    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.9194    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.8190    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.2184   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    0.3732   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.8000   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -0.8644   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -1.9145   -0.9021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -1.1882    1.1870 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0270   -0.5525   -0.5833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    1.4878    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939    1.6534    0.2294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    2.7103    0.2220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    1.2019    1.8390 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.1672   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.0653   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -3.4737   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -4.9158   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.0583   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.6480    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.9927    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.0651    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.1428   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.0996   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.3568   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    2.8128    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -1.5561    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.5064    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.9672    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    2.0898    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.3794   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7573    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.5990    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    1.7658   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    2.0087   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.8239   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 35  2  0
 19  4  1  0
 35 20  1  0
 16 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 34 54  1  0
 35 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -6.875  -4.207   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -4.771  -3.644   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -7.438  -2.104   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0      -4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -3.795   1.127   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -3.231  -0.976   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -5.898   0.564   0.000  0.00  0.00           F+0
HETATM   25  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       3.231  -8.264   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.771  -5.596   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   21   25                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   16   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16                                                            
CONECT   26    6   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0248292
HETATM    1  C1  UNL     1      -0.247  -3.950  -1.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.102  -2.993  -0.874  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.060  -2.202   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.271  -1.253   1.153  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.771  -1.132   1.426  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.342  -0.065   0.716  1.00  0.00           N  
HETATM    7  S1  UNL     1       3.238  -0.357  -0.677  1.00  0.00           S  
HETATM    8  O1  UNL     1       2.678   0.324  -1.913  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.278  -1.822  -1.034  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.849   0.245  -0.467  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.128   1.559  -0.834  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.366   2.110  -0.652  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.360   1.306  -0.068  1.00  0.00           C  
HETATM   14  N2  UNL     1       8.637   1.873   0.164  1.00  0.00           N  
HETATM   15  N3  UNL     1       7.073   0.054   0.279  1.00  0.00           N  
HETATM   16  C10 UNL     1       5.845  -0.493   0.089  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.836   1.232   0.919  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.409   1.232   0.497  1.00  0.00           C  
HETATM   19  N4  UNL     1      -0.295  -0.008   0.748  1.00  0.00           N  
HETATM   20  C13 UNL     1      -1.699   0.033   0.522  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.588  -0.919   0.979  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.956  -0.819   0.706  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.470   0.218  -0.027  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.901   0.373  -0.363  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.071   0.800  -1.667  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.725  -0.864  -0.152  1.00  0.00           C  
HETATM   27  F1  UNL     1      -6.308  -1.914  -0.902  1.00  0.00           F  
HETATM   28  F2  UNL     1      -6.839  -1.188   1.187  1.00  0.00           F  
HETATM   29  F3  UNL     1      -8.027  -0.552  -0.583  1.00  0.00           F  
HETATM   30  C19 UNL     1      -6.468   1.488   0.514  1.00  0.00           C  
HETATM   31  F4  UNL     1      -7.794   1.653   0.229  1.00  0.00           F  
HETATM   32  F5  UNL     1      -5.847   2.710   0.222  1.00  0.00           F  
HETATM   33  F6  UNL     1      -6.228   1.202   1.839  1.00  0.00           F  
HETATM   34  C20 UNL     1      -3.607   1.167  -0.487  1.00  0.00           C  
HETATM   35  C21 UNL     1      -2.279   1.065  -0.214  1.00  0.00           C  
HETATM   36  H1  UNL     1      -0.947  -3.474  -2.705  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.597  -4.916  -1.599  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.727  -4.058  -2.544  1.00  0.00           H  
HETATM   39  H4  UNL     1      -0.239  -1.648   2.030  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.929  -0.993   2.514  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.305  -2.065   1.154  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.359   2.143  -1.282  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.644   3.100  -0.951  1.00  0.00           H  
HETATM   44  H9  UNL     1       9.496   1.357  -0.087  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.728   2.813   0.579  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.687  -1.556   0.387  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.855   1.506   2.022  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.395   1.967   0.330  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.158   2.090   0.943  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.351   1.379  -0.621  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.215  -1.757   1.567  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.619  -1.599   1.080  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.862   1.766  -1.789  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.949   2.009  -1.056  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.581   1.824  -0.594  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5   19   39
CONECT    5    6   40   41
CONECT    6    7   17
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   15
CONECT   14   44   45
CONECT   15   16   16
CONECT   16   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20
CONECT   20   21   21   35
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   34
CONECT   24   25   26   30
CONECT   25   53
CONECT   26   27   28   29
CONECT   30   31   32   33
CONECT   34   35   35   54
CONECT   35   55
END

HMDB0248292
     RDKit          3D
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.2466   -3.9497   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -2.9932   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -2.2021    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.2534    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1324    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.0647    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.3570   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6782    0.3239   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.8217   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.2451   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.5590   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    2.1099   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.3055   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.8730    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.0545    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -0.4930    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.2319    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    1.2322    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.0077    0.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.0329    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.9194    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.8190    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.2184   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    0.3732   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.8000   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -0.8644   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -1.9145   -0.9021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -1.1882    1.1870 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0270   -0.5525   -0.5833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    1.4878    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939    1.6534    0.2294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    2.7103    0.2220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    1.2019    1.8390 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.1672   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.0653   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -3.4737   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -4.9158   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.0583   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.6480    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.9927    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.0651    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.1428   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.0996   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.3568   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    2.8128    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -1.5561    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.5064    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.9672    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    2.0898    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.3794   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7573    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.5990    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    1.7658   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    2.0087   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.8239   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 35  2  0
 19  4  1  0
 35 20  1  0
 16 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 34 54  1  0
 35 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulphonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol	Generator
2-(4-(4-((6-Amino-3-pyridinyl)sulfonyl)-2-(1-propyn-1-yl)-1-piperazinyl)phenyl)-1,1,1,3,3,3-hexafluoro-2-propanol	HMDB

Chemical Formula

C₂₁H₂₀F₆N₄O₃S

Average Molecular Weight

522.47

Monoisotopic Molecular Weight

522.116030672

IUPAC Name

2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Traditional Name

2-{4-[4-(6-aminopyridin-3-ylsulfonyl)-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol

CAS Registry Number

Not Available

SMILES

CC#CC1CN(CCN1C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C1=CN=C(N)C=C1

InChI Identifier

InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)

InChI Key

SIFKNECWLVONIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Pyridine-3-sulfonamide
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aminopyridine
Monocyclic benzene moiety
Pyridine
Organosulfonic acid amide
Imidolactam
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary alcohol
Tertiary amine
Fluorohydrin
Halohydrin
Azacycle
Alkyl halide
Primary amine
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Alkyl fluoride
Amine
Organic nitrogen compound
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	3.08	ALOGPS
logP	3.56	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.44 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	200.192	30932474
DeepCCS	[M-H]-	197.796	30932474
DeepCCS	[M-2H]-	230.679	30932474
DeepCCS	[M+Na]+	206.383	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol	CC#CC1CN(CCN1C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C1=CN=C(N)C=C1	5005.0	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol	CC#CC1CN(CCN1C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C1=CN=C(N)C=C1	3438.1	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol	CC#CC1CN(CCN1C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C1=CN=C(N)C=C1	3465.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3419.6	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3521.7	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3800.1	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	3358.8	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	3603.4	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	3894.0	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3365.8	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3718.6	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3561.3	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3825.2	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	4043.0	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3871.2	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	3779.9	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	4105.0	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,2TBDMS,isomer #2	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1	3946.8	Standard polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3930.1	Semi standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	4457.8	Standard non polar	33892256
2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol,3TBDMS,isomer #1	CC#CC1CN(S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2)CCN1C1=CC=C(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)C=C1	3710.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 10V, Positive-QTOF	splash10-00di-0000090000-edd066e57905ac62cd89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 20V, Positive-QTOF	splash10-00di-0203090000-bf85ef78b7421770963a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 40V, Positive-QTOF	splash10-002g-9001000000-66ad79cfae862db65167	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 10V, Negative-QTOF	splash10-00di-0000090000-7b802a25ae8f70857bbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 20V, Negative-QTOF	splash10-0fk9-0003490000-3576dc49fc6dbb89c049	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol 40V, Negative-QTOF	splash10-052f-9537110000-cdb2f0aed834c34e744e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

31138827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76314158

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol (HMDB0248292)

MOL for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

3D MOL for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

3D SDF for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

3D-SDF for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

PDB for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

3D PDB for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

SMILES for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

INCHI for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

Structure for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

3D Structure for HMDB0248292 (2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra