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

C28H24ClF3N6O4S — CID 156621536

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (PubChem CID 156621536) has the molecular formula C28H24ClF3N6O4S and a molecular weight of 633.05 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• PubChem CID: 156621536
• Molecular Formula: C28H24ClF3N6O4S
• Molecular Weight: 633.05 g/mol
• Exact Mass: 632.12
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
• SMILES: CN1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O
• InChI: InChI=1S/C28H24ClF3N6O4S/c1-36-16-23(38(43(36,41)42)24-11-17(15-33)9-10-34-24)27(40)37(20-6-4-5-18(30)12-20)25(21-7-2-3-8-22(21)29)26(39)35-19-13-28(31,32)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,35,39)
• InChIKey: ORUVRAVGPWHFEU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 126.71 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	633.05
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (CID 156621536) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

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

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is CN1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O.

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

The InChIKey is ORUVRAVGPWHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O4S/c1-36-16-23(38(43(36,41)42)24-11-17(15-33)9-10-34-24)27(40)37(20-6-4-5-18(30)12-20)25(21-7-2-3-8-22(21)29)26(39)35-19-13-28(31,32)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,35,39).

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide has a molecular weight of 633.05 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is sourced from PubChem (CID 156621536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).