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

C28H27ClF3N5O4S — CID 158574290

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

(3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (PubChem CID 158574290) has the molecular formula C28H27ClF3N5O4S and a molecular weight of 622.07 g/mol. Its IUPAC name is (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• PubChem CID: 158574290
• Molecular Formula: C28H27ClF3N5O4S
• Molecular Weight: 622.07 g/mol
• Exact Mass: 621.14
• IUPAC Name: (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• SMILES: Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)C(C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CN(C)S2(=O)=O)c1
• InChI: InChI=1S/C28H27ClF3N5O4S/c1-17-10-11-33-24(12-17)37-23(16-35(2)42(37,40)41)27(39)36(20-7-5-6-18(30)13-20)25(21-8-3-4-9-22(21)29)26(38)34-19-14-28(31,32)15-19/h3-13,19,23,25H,14-16H2,1-2H3,(H,34,38)/t23-,25?/m0/s1
• InChIKey: KNMGNDQZLZGTIP-LFQPHHBNSA-N
• XLogP: 4.24
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.07
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (CID 158574290) is (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)C(C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CN(C)S2(=O)=O)c1.

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

The InChIKey is KNMGNDQZLZGTIP-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4S/c1-17-10-11-33-24(12-17)37-23(16-35(2)42(37,40)41)27(39)36(20-7-5-6-18(30)13-20)25(21-8-3-4-9-22(21)29)26(38)34-19-14-28(31,32)15-19/h3-13,19,23,25H,14-16H2,1-2H3,(H,34,38)/t23-,25?/m0/s1.

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

(3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide has a molecular weight of 622.07 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is sourced from PubChem (CID 158574290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).