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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:23 UTC

Update Date

2021-09-26 23:00:47 UTC

HMDB ID

HMDB0249737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide

Description

4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide, also known as CCX140-b, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloro-n-[5-methyl-2-[7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide 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


  Mrv1652309112108352D          

 33 36  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.0000   -1.6500    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.8559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  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  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 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
M  END

HMDB0249737
     RDKit          3D
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2534   -4.8001    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -3.4843    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5673    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.3982    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -1.0494   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2662   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.6321   -1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.1657   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    0.6532   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    1.4673    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    2.7842    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    3.3557   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    4.6502   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    4.6472   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    3.3382   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    2.5251   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.9315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.6373   -1.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.9146   -1.6912 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3583   -3.3467   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.6302   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.9335   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.3807    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.5340    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7360    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.7517    2.9047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.1960    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    2.5661   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    3.5563    0.6234 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    2.5797    0.3056 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    2.6958   -1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3398   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -3.1392   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.7647    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -5.5684    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -5.1245    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.8493    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.9644    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    5.4615   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    5.5217   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.9688   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.2647   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.3812    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.9490    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.6993   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -3.8735   -0.4555 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  2  0
 17 33  2  0
 33  2  1  0
 16  8  1  0
 32 22  1  0
 16 12  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 32 45  1  0
 33 46  1  0
M  END


  Mrv1652309112108352D          

 33 36  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.0000   -1.6500    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.8559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  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  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 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
M  END
> <DATABASE_ID>
HMDB0249737

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)

> <INCHI_KEY>
LUUMLYXKTPBTQR-UHFFFAOYSA-N

> <FORMULA>
C20H13ClF3N5O3S

> <MOLECULAR_WEIGHT>
495.86

> <EXACT_MASS>
495.0379727

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
44.571612986777936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-N-(5-methyl-2-{7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl}pyridin-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.012320597

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.437804077973954

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606998904514732

> <JCHEM_PKA_STRONGEST_BASIC>
2.1860127671077256

> <JCHEM_POLAR_SURFACE_AREA>
117.69999999999999

> <JCHEM_REFRACTIVITY>
114.08789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-N-(5-methyl-2-{7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl}pyridin-3-yl)-3-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249737
     RDKit          3D
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2534   -4.8001    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -3.4843    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5673    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.3982    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -1.0494   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2662   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.6321   -1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.1657   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    0.6532   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    1.4673    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    2.7842    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    3.3557   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    4.6502   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    4.6472   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    3.3382   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    2.5251   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.9315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.6373   -1.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.9146   -1.6912 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3583   -3.3467   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.6302   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.9335   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.3807    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.5340    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7360    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.7517    2.9047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.1960    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    2.5661   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    3.5563    0.6234 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    2.5797    0.3056 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    2.6958   -1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3398   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -3.1392   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.7647    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -5.5684    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -5.1245    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.8493    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.9644    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    5.4615   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    5.5217   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.9688   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.2647   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.3812    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.9490    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.6993   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -3.8735   -0.4555 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  2  0
 17 33  2  0
 33  2  1  0
 16  8  1  0
 32 22  1  0
 16 12  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 32 45  1  0
 33 46  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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   20  S   UNK     0       1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       2.874  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.206  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.976  -8.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.516  -8.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.286  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.516  -5.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.976  -5.596   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -4.826  -6.930   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -3.286  -9.597   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      -4.056 -10.931   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      -4.620  -8.827   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      -1.953 -10.367   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10                                                       
CONECT   19    4   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   25   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0249737
HETATM    1  C1  UNL     1      -1.253  -4.800   1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.332  -3.484   0.771  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.303  -2.567   1.100  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.348  -1.398   0.466  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.461  -1.049  -0.518  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.583   0.266  -1.122  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.771   0.632  -1.987  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.653   1.166  -0.721  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.801   0.653  -0.249  1.00  0.00           N  
HETATM   10  C7  UNL     1      -4.797   1.467   0.132  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.641   2.784   0.040  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.512   3.356  -0.426  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.132   4.650  -0.607  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.882   4.647  -1.107  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.456   3.338  -1.250  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.486   2.525  -0.819  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.456  -1.931  -0.898  1.00  0.00           C  
HETATM   18  N5  UNL     1       0.466  -1.637  -1.933  1.00  0.00           N  
HETATM   19  S1  UNL     1       2.131  -1.915  -1.691  1.00  0.00           S  
HETATM   20  O2  UNL     1       2.358  -3.347  -1.316  1.00  0.00           O  
HETATM   21  O3  UNL     1       2.920  -1.630  -2.940  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.744  -0.933  -0.360  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.795  -1.381   0.940  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.295  -0.534   1.939  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.733   0.736   1.621  1.00  0.00           C  
HETATM   26 CL1  UNL     1       4.346   1.752   2.905  1.00  0.00          CL  
HETATM   27  C17 UNL     1       3.687   1.196   0.322  1.00  0.00           C  
HETATM   28  C18 UNL     1       4.162   2.566  -0.026  1.00  0.00           C  
HETATM   29  F1  UNL     1       3.478   3.556   0.623  1.00  0.00           F  
HETATM   30  F2  UNL     1       5.523   2.580   0.306  1.00  0.00           F  
HETATM   31  F3  UNL     1       4.129   2.696  -1.413  1.00  0.00           F  
HETATM   32  C19 UNL     1       3.191   0.340  -0.632  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.432  -3.139  -0.223  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.666  -4.765   2.491  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.853  -5.568   0.919  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.184  -5.125   1.471  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.005  -2.849   1.882  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.692   0.964   0.502  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.748   5.462  -0.377  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.283   5.522  -1.366  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.515   2.969  -1.620  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.079  -1.265  -2.833  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.442  -2.381   1.148  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.309  -0.949   2.933  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.154   0.699  -1.651  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.304  -3.873  -0.455  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   33
CONECT    3    4   37
CONECT    4    5    5
CONECT    5    6   17
CONECT    6    7    7    8
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12
CONECT   12   13   16   16
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   17   18   33   33
CONECT   18   19   42
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   23   32
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26   27
CONECT   27   28   32   32
CONECT   28   29   30   31
CONECT   32   45
CONECT   33   46
END

HMDB0249737
     RDKit          3D
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2534   -4.8001    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -3.4843    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5673    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.3982    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -1.0494   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2662   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.6321   -1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.1657   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    0.6532   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    1.4673    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    2.7842    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    3.3557   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    4.6502   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    4.6472   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    3.3382   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    2.5251   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.9315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.6373   -1.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.9146   -1.6912 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3583   -3.3467   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.6302   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.9335   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.3807    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.5340    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7360    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.7517    2.9047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.1960    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    2.5661   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    3.5563    0.6234 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    2.5797    0.3056 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    2.6958   -1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3398   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -3.1392   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -4.7647    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -5.5684    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -5.1245    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.8493    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.9644    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    5.4615   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    5.5217   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.9688   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.2647   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.3812    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.9490    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.6993   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -3.8735   -0.4555 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  2  0
 17 33  2  0
 33  2  1  0
 16  8  1  0
 32 22  1  0
 16 12  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 32 45  1  0
 33 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-D]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulphonamide	Generator
CCX140-b	HMDB

Chemical Formula

C₂₀H₁₃ClF₃N₅O₃S

Average Molecular Weight

495.86

Monoisotopic Molecular Weight

495.0379727

IUPAC Name

4-chloro-N-(5-methyl-2-{7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl}pyridin-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide

Traditional Name

4-chloro-N-(5-methyl-2-{7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl}pyridin-3-yl)-3-(trifluoromethyl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1

InChI Identifier

InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)

InChI Key

LUUMLYXKTPBTQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Trifluoromethylbenzene
Benzenesulfonamide
Pyrrolo[2,3-d]pyrimidine
Benzenesulfonyl group
Pyridine carboxylic acid or derivatives
Pyrimidine-6-carboxylic acid or derivatives
Pyrrolopyrimidine
Aryl ketone
Methylpyridine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Pyridine
Pyrimidine
Organosulfonic acid amide
Heteroaromatic compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Pyrrole
Aminosulfonyl compound
Vinylogous amide
Ketone
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.61	ALOGPS
logP	4.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.09 m³·mol⁻¹	ChemAxon
Polarizability	44.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.437	30932474
DeepCCS	[M-H]-	196.042	30932474
DeepCCS	[M-2H]-	228.926	30932474
DeepCCS	[M+Na]+	204.35	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5815 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1404.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	411.9 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	493.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	814.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	403.1 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	1277.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	108.7 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	24.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide	CC1=CC(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1	4672.0	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide	CC1=CC(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1	3550.2	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide	CC1=CC(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1	3703.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3555.9	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3605.5	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4869.2	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3623.1	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3583.5	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	5052.2	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3529.3	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3716.8	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4544.5	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3751.7	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3815.5	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=C[NH]3)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4802.4	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3801.0	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3750.3	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4997.1	Standard polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	3893.6	Semi standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4121.9	Standard non polar	33892256
4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	CC1=CN=C(C(=O)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	4555.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-4964300000-3398ac8da2efd97af6dc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

28669931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25134303

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 4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide (HMDB0249737)

MOL for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

3D MOL for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

3D SDF for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

3D-SDF for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

PDB for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

3D PDB for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

SMILES for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

INCHI for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

Structure for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

3D Structure for HMDB0249737 (4-Chloro-N-[5-methyl-2-[7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra