(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C30H27ClF3N5O4S — CID 142748795

About (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 142748795) has the molecular formula C30H27ClF3N5O4S and a molecular weight of 646.09 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• PubChem CID: 142748795
• Molecular Formula: C30H27ClF3N5O4S
• Molecular Weight: 646.09 g/mol
• Exact Mass: 645.14
• IUPAC Name: (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• SMILES: N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCC(F)(F)CC3)c3ccccc3Cl)CCS2(=O)=O)c1
• InChI: InChI=1S/C30H27ClF3N5O4S/c31-24-7-2-1-6-23(24)27(28(40)37-21-8-12-30(33,34)13-9-21)38(22-5-3-4-20(32)17-22)29(41)25-11-15-44(42,43)39(25)26-16-19(18-35)10-14-36-26/h1-7,10,14,16-17,21,25,27H,8-9,11-13,15H2,(H,37,40)/t25-,27+/m0/s1
• InChIKey: VNYUKQIJXOXKTM-AHKZPQOWSA-N
• XLogP: 5.12
• TPSA: 123.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.09
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 142748795) is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCC(F)(F)CC3)c3ccccc3Cl)CCS2(=O)=O)c1.

What is the InChIKey of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The InChIKey is VNYUKQIJXOXKTM-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H27ClF3N5O4S/c31-24-7-2-1-6-23(24)27(28(40)37-21-8-12-30(33,34)13-9-21)38(22-5-3-4-20(32)17-22)29(41)25-11-15-44(42,43)39(25)26-16-19(18-35)10-14-36-26/h1-7,10,14,16-17,21,25,27H,8-9,11-13,15H2,(H,37,40)/t25-,27+/m0/s1.

What are the key properties of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 646.09 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 142748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).