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

C27H22ClF3N6O4S — CID 137439934

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

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (PubChem CID 137439934) has the molecular formula C27H22ClF3N6O4S and a molecular weight of 619.03 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• PubChem CID: 137439934
• Molecular Formula: C27H22ClF3N6O4S
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.11
• IUPAC Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• SMILES: N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CNS2(=O)=O)c1
• InChI: InChI=1S/C27H22ClF3N6O4S/c28-21-7-2-1-6-20(21)24(25(38)35-18-12-27(30,31)13-18)36(19-5-3-4-17(29)11-19)26(39)22-15-34-42(40,41)37(22)23-10-16(14-32)8-9-33-23/h1-11,18,22,24,34H,12-13,15H2,(H,35,38)/t22-,24-/m0/s1
• InChIKey: ILQAHCHKSNNWCF-UPVQGACJSA-N
• XLogP: 3.46
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.03
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (CID 137439934) is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CNS2(=O)=O)c1.

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

The InChIKey is ILQAHCHKSNNWCF-UPVQGACJSA-N. The full InChI is InChI=1S/C27H22ClF3N6O4S/c28-21-7-2-1-6-20(21)24(25(38)35-18-12-27(30,31)13-18)36(19-5-3-4-17(29)11-19)26(39)22-15-34-42(40,41)37(22)23-10-16(14-32)8-9-33-23/h1-11,18,22,24,34H,12-13,15H2,(H,35,38)/t22-,24-/m0/s1.

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

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide has a molecular weight of 619.03 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is sourced from PubChem (CID 137439934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).