N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide

C26H19F2N3O3S — CID 157406873

IUPACN-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)ccc1-c1cc(CC(=O)C2CC2)nc2c1C=CC2
InChIInChI=1S/C26H19F2N3O3S/c27-23-9-7-19(13-24(23)28)35(33,34)31-17-6-8-20(16(10-17)14-29)22-11-18(12-26(32)15-4-5-15)30-25-3-1-2-21(22)25/h1-2,6-11,13,15,31H,3-5,12H2
InChIKeyBNUYPRLEIRMULZ-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.79
Rot. Bonds7

About N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide

N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 157406873) has the molecular formula C26H19F2N3O3S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID157406873
Molecular FormulaC26H19F2N3O3S
Molecular Weight491.52 g/mol
Exact Mass491.11
IUPAC NameN-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)ccc1-c1cc(CC(=O)C2CC2)nc2c1C=CC2
InChIInChI=1S/C26H19F2N3O3S/c27-23-9-7-19(13-24(23)28)35(33,34)31-17-6-8-20(16(10-17)14-29)22-11-18(12-26(32)15-4-5-15)30-25-3-1-2-21(22)25/h1-2,6-11,13,15,31H,3-5,12H2
InChIKeyBNUYPRLEIRMULZ-UHFFFAOYSA-N
XLogP4.79
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(6-cyano-5-fluoro-2-pyridinyl)-3-methylphenyl]-3-fluorobenzenesulfonamide
CID 134367361
1-cyclopropyl-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
CID 157063511
1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide
CID 157114649
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 157150076
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-3-(trifluoromethyl)phenyl]cyclobutanesulfonamide
CID 157399932
1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
CID 157417241
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-1,1-difluoromethanesulfonamide
CID 157786898
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluoroethanesulfonamide
CID 157804616
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-3-fluorophenyl]ethanesulfonamide
CID 157896386
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]-2,2-dimethylpropane-1-sulfonamide
CID 157988805
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide
CID 158052827
4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide
CID 158081461

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide (CID 157406873) is N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide is N#Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)ccc1-c1cc(CC(=O)C2CC2)nc2c1C=CC2.
What is the InChIKey of N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is BNUYPRLEIRMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O3S/c27-23-9-7-19(13-24(23)28)35(33,34)31-17-6-8-20(16(10-17)14-29)22-11-18(12-26(32)15-4-5-15)30-25-3-1-2-21(22)25/h1-2,6-11,13,15,31H,3-5,12H2.
What are the key properties of N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 491.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 157406873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).