(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C29H25ClF3N5O4S — CID 160517323

About (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 160517323) has the molecular formula C29H25ClF3N5O4S and a molecular weight of 632.06 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• PubChem CID: 160517323
• Molecular Formula: C29H25ClF3N5O4S
• Molecular Weight: 632.06 g/mol
• Exact Mass: 631.13
• IUPAC Name: (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• SMILES: Cc1ccnc(N2[C@H](C(=O)N(c3cc(F)cc(C#N)c3)[C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
• InChI: InChI=1S/C29H25ClF3N5O4S/c1-17-6-8-35-25(10-17)38-24(7-9-43(38,41)42)28(40)37(21-12-18(16-34)11-19(31)13-21)26(22-4-2-3-5-23(22)30)27(39)36-20-14-29(32,33)15-20/h2-6,8,10-13,20,24,26H,7,9,14-15H2,1H3,(H,36,39)/t24-,26+/m0/s1
• InChIKey: HLPCGQFIBRYDGB-AZGAKELHSA-N
• XLogP: 4.65
• TPSA: 123.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.06
LogP ≤ 5	4.65
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-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 160517323) is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is Cc1ccnc(N2[C@H](C(=O)N(c3cc(F)cc(C#N)c3)[C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1.

What is the InChIKey of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The InChIKey is HLPCGQFIBRYDGB-AZGAKELHSA-N. The full InChI is InChI=1S/C29H25ClF3N5O4S/c1-17-6-8-35-25(10-17)38-24(7-9-43(38,41)42)28(40)37(21-12-18(16-34)11-19(31)13-21)26(22-4-2-3-5-23(22)30)27(39)36-20-14-29(32,33)15-20/h2-6,8,10-13,20,24,26H,7,9,14-15H2,1H3,(H,36,39)/t24-,26+/m0/s1.

What are the key properties of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 632.06 g/mol, XLogP of 4.65, 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-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 160517323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).