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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:10:57 UTC

Update Date

2021-09-26 23:12:29 UTC

HMDB ID

HMDB0256648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

Description

PLX-4720, also known as PLX 4720, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on PLX-4720. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-(5-chloro-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 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

324
  Mrv0541 02241213082D          

 27 29  0  0  0  0            999 V2000
   -2.3487    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.6277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
M  END

HMDB0256648
     RDKit          3D
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propa...
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.3764   -0.8277   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.3230   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.1875    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.5332    1.4858 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2761    1.3136    2.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.8435    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.6277    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6192    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6779   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.6169   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.2884    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.2323   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.0197    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.3477    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7940    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    0.1521   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0791   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -0.1032   -2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -0.1468   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -0.3101   -1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072   -0.3290   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164   -0.1700    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.1929    1.8866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.0005    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0106   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    0.9325    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.2126    0.8506 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -0.4807   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -1.1564   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.6756    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.3374   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.3073   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.2986    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.7860    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.5170   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.9954   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -2.6420   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1556   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.1961   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3868   -0.4652   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1267    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 24 41  1  0
M  END

324
  Mrv0541 02241213082D          

 27 29  0  0  0  0            999 V2000
   -2.3487    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.6277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
M  END
> <DATABASE_ID>
HMDB0256648

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

> <INCHI_KEY>
YZDJQTHVDDOVHR-UHFFFAOYSA-N

> <FORMULA>
C17H14ClF2N3O3S

> <MOLECULAR_WEIGHT>
413.826

> <EXACT_MASS>
413.041246136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45482447847067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.975257772999999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13221146738951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172512646340269

> <JCHEM_PKA_STRONGEST_BASIC>
1.6482454963025766

> <JCHEM_POLAR_SURFACE_AREA>
91.92

> <JCHEM_REFRACTIVITY>
96.8329

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256648
     RDKit          3D
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propa...
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.3764   -0.8277   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.3230   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.1875    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.5332    1.4858 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2761    1.3136    2.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.8435    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.6277    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6192    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6779   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.6169   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.2884    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.2323   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.0197    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.3477    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7940    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    0.1521   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0791   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -0.1032   -2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -0.1468   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -0.3101   -1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072   -0.3290   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164   -0.1700    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.1929    1.8866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.0005    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0106   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    0.9325    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.2126    0.8506 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -0.4807   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -1.1564   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.6756    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.3374   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.3073   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.2986    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.7860    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.5170   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.9954   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -2.6420   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1556   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.1961   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3868   -0.4652   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1267    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 324                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.384   0.756   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -4.384   2.296   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -4.384   3.836   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.924   2.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.694   3.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.234   3.630   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.844   2.296   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.074   0.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.534   0.963   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       0.236   2.296   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -2.844  -0.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.074  -1.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.534  -1.705   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       0.236  -3.038   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0       0.236  -0.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.776  -0.371   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.546   0.963   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.546  -1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.919  -3.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.077  -1.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.222  -0.835   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.397  -3.372   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.064  -4.142   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       5.862  -3.848   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.007  -2.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.686  -1.311   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       7.831  -0.281   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   23                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   26                                                       
CONECT   22   20   23   24                                                  
CONECT   23   19   22                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256648
HETATM    1  C1  UNL     1       6.376  -0.828  -0.506  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.447   0.323  -0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.906   0.187   1.171  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.806   1.533   1.486  1.00  0.00           S  
HETATM    5  O1  UNL     1       3.276   1.314   2.901  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.547   2.844   1.563  1.00  0.00           O  
HETATM    7  N1  UNL     1       2.466   1.628   0.424  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.483   0.619   0.308  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.757  -0.678  -0.027  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.719  -1.617  -0.143  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.597  -1.288   0.070  1.00  0.00           C  
HETATM   12  F1  UNL     1      -1.563  -2.232  -0.054  1.00  0.00           F  
HETATM   13  C8  UNL     1      -0.882   0.020   0.408  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.277   0.348   0.633  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.691   0.794   1.726  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.228   0.152  -0.445  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.920   0.079  -1.780  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.069  -0.103  -2.453  1.00  0.00           N  
HETATM   19  C12 UNL     1      -5.098  -0.147  -1.567  1.00  0.00           C  
HETATM   20  N3  UNL     1      -6.432  -0.310  -1.721  1.00  0.00           N  
HETATM   21  C13 UNL     1      -7.307  -0.329  -0.721  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.816  -0.170   0.572  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -7.945  -0.193   1.887  1.00  0.00          CL  
HETATM   24  C15 UNL     1      -5.470  -0.001   0.787  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.606   0.011  -0.293  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.131   0.932   0.520  1.00  0.00           C  
HETATM   27  F2  UNL     1      -0.136   2.213   0.851  1.00  0.00           F  
HETATM   28  H1  UNL     1       7.415  -0.481  -0.425  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.174  -1.156  -1.555  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.129  -1.676   0.188  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.605   0.337  -0.937  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.974   1.307  -0.286  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.768   0.299   1.911  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.450  -0.786   1.329  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.387   2.517  -0.181  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.779  -0.995  -0.222  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.972  -2.642  -0.411  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.930   0.156  -2.202  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.157  -0.196  -3.484  1.00  0.00           H  
HETATM   40  H13 UNL     1      -8.387  -0.465  -0.893  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.057   0.127   1.795  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8   35
CONECT    8    9    9   26
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   13   14   26   26
CONECT   14   15   15   16
CONECT   16   17   17   25
CONECT   17   18   38
CONECT   18   19   39
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22   22   40
CONECT   22   23   24
CONECT   24   25   25   41
CONECT   26   27
END

HMDB0256648
     RDKit          3D
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propa...
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.3764   -0.8277   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.3230   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.1875    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.5332    1.4858 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2761    1.3136    2.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.8435    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.6277    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6192    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6779   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.6169   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.2884    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.2323   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.0197    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.3477    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7940    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    0.1521   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0791   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -0.1032   -2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -0.1468   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -0.3101   -1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072   -0.3290   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164   -0.1700    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.1929    1.8866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.0005    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0106   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    0.9325    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.2126    0.8506 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -0.4807   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -1.1564   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.6756    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.3374   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.3073   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.2986    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.7860    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.5170   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.9954   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -2.6420   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1556   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.1961   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3868   -0.4652   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1267    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide	ChEBI
PLX 4720	ChEBI
PLX4720	ChEBI
N-[3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulphonamide	Generator
N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulphonamide	Generator

Chemical Formula

C₁₇H₁₄ClF₂N₃O₃S

Average Molecular Weight

413.826

Monoisotopic Molecular Weight

413.041246136

IUPAC Name

N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

Traditional Name

N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

CAS Registry Number

Not Available

SMILES

CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1

InChI Identifier

InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

InChI Key

YZDJQTHVDDOVHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Sulfanilide
Pyrrolopyridine
Benzoyl
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Substituted pyrrole
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Vinylogous amide
Pyrrole
Vinylogous halide
Aminosulfonyl compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organosulfur compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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)

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	3.59	ALOGPS
logP	2.98	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	1.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.83 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	226.507	30932474
DeepCCS	[M+Na]+	201.736	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1	4429.4	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1	3157.7	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1	3275.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	3075.9	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	3196.4	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	4184.7	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F	3154.7	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F	3160.3	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F	4171.8	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	3044.2	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	3333.6	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C	3937.2	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	3288.9	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	3448.2	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4156.1	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F	3346.7	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F	3371.0	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F	4166.3	Standard polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	3415.1	Semi standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	3802.0	Standard non polar	33892256
N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)=C1F)[Si](C)(C)C(C)(C)C	3967.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9305000000-b3d4717171778db228e4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 10V, Positive-QTOF	splash10-08i0-0914500000-d1ba4ba6da3e34148af9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 20V, Positive-QTOF	splash10-0a6u-5926000000-3308e8d54aa5362a6b75	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 40V, Positive-QTOF	splash10-004i-1900000000-9fa983634eaf19ebe77e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 10V, Negative-QTOF	splash10-03di-0214900000-cce3069aa7428075be99	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 20V, Negative-QTOF	splash10-0n4i-0509200000-e747bfc80238784b72b8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide 40V, Negative-QTOF	splash10-00or-3913000000-88ac9ab212ba36030d01	2017-07-26	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

DB06999

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22376238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90295

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 N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide (HMDB0256648)

MOL for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

3D MOL for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

3D SDF for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

3D-SDF for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

PDB for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

3D PDB for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

SMILES for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

INCHI for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

Structure for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

3D Structure for HMDB0256648 (N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra