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

C21H20F2N2O3S — CID 158052827

IUPACN-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide
SMILESO=C(Cc1cc(-c2ccc(NS(=O)(=O)CC(F)F)cc2)c2c(n1)CC=C2)C1CC1
InChIInChI=1S/C21H20F2N2O3S/c22-21(23)12-29(27,28)25-15-8-6-13(7-9-15)18-10-16(11-20(26)14-4-5-14)24-19-3-1-2-17(18)19/h1-2,6-10,14,21,25H,3-5,11-12H2
InChIKeyFJRNTYXFBFLMSJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.85
Rot. Bonds8

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

N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide (PubChem CID 158052827) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide
PubChem CID158052827
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide
SMILESO=C(Cc1cc(-c2ccc(NS(=O)(=O)CC(F)F)cc2)c2c(n1)CC=C2)C1CC1
InChIInChI=1S/C21H20F2N2O3S/c22-21(23)12-29(27,28)25-15-8-6-13(7-9-15)18-10-16(11-20(26)14-4-5-14)24-19-3-1-2-17(18)19/h1-2,6-10,14,21,25H,3-5,11-12H2
InChIKeyFJRNTYXFBFLMSJ-UHFFFAOYSA-N
XLogP3.85
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide?
The IUPAC name of N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide (CID 158052827) is N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide?
The canonical SMILES for N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide is O=C(Cc1cc(-c2ccc(NS(=O)(=O)CC(F)F)cc2)c2c(n1)CC=C2)C1CC1.
What is the InChIKey of N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide?
The InChIKey is FJRNTYXFBFLMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c22-21(23)12-29(27,28)25-15-8-6-13(7-9-15)18-10-16(11-20(26)14-4-5-14)24-19-3-1-2-17(18)19/h1-2,6-10,14,21,25H,3-5,11-12H2.
What are the key properties of N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide?
N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2,2-difluoroethanesulfonamide is sourced from PubChem (CID 158052827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).