1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide

C25H23F2N3O3S — CID 157114649

IUPAC1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide
SMILESN#CCC1(CS(=O)(=O)Nc2c(F)cc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1
InChIInChI=1S/C25H23F2N3O3S/c26-20-10-16(11-21(27)24(20)30-34(32,33)14-25(6-7-25)8-9-28)19-12-17(13-23(31)15-4-5-15)29-22-3-1-2-18(19)22/h1-2,10-12,15,30H,3-8,13-14H2
InChIKeyAHGFERDSOJLHKG-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.55
Rot. Bonds9

About 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide

1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide (PubChem CID 157114649) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide
PubChem CID157114649
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide
SMILESN#CCC1(CS(=O)(=O)Nc2c(F)cc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1
InChIInChI=1S/C25H23F2N3O3S/c26-20-10-16(11-21(27)24(20)30-34(32,33)14-25(6-7-25)8-9-28)19-12-17(13-23(31)15-4-5-15)29-22-3-1-2-18(19)22/h1-2,10-12,15,30H,3-8,13-14H2
InChIKeyAHGFERDSOJLHKG-UHFFFAOYSA-N
XLogP4.55
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147623490
N-[2-fluoro-4-[5-[2-(3-fluorophenyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 148288260
N-[2-fluoro-4-[5-[6-methyl-2-[(Z)-pent-1-enyl]-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 153121242
1-cyclopropyl-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
CID 157063511
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 157150076
N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 157305447
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-3-(trifluoromethyl)phenyl]cyclobutanesulfonamide
CID 157399932
N-[3-cyano-4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-3,4-difluorobenzenesulfonamide
CID 157406873
1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
CID 157417241
N-[2-fluoro-4-[5-[6-methyl-2-(4-methylpentyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 157719509
N-[2-fluoro-4-[5-(6-methyl-2-pentyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 157765839
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-1,1-difluoromethanesulfonamide
CID 157786898

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide?
The IUPAC name of 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide (CID 157114649) is 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide.
What is the SMILES notation for 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide?
The canonical SMILES for 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide is N#CCC1(CS(=O)(=O)Nc2c(F)cc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide?
The InChIKey is AHGFERDSOJLHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c26-20-10-16(11-21(27)24(20)30-34(32,33)14-25(6-7-25)8-9-28)19-12-17(13-23(31)15-4-5-15)29-22-3-1-2-18(19)22/h1-2,10-12,15,30H,3-8,13-14H2.
What are the key properties of 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide?
1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide has a molecular weight of 483.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)cyclopropyl]-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,6-difluorophenyl]methanesulfonamide is sourced from PubChem (CID 157114649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).