N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C24H24ClF3N4O3 — CID 123255183

About N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123255183) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123255183
• Molecular Formula: C24H24ClF3N4O3
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: O=C1CCC(C(=O)N(c2cncc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1
• InChI: InChI=1S/C24H24ClF3N4O3/c25-18-4-2-1-3-17(18)21(22(34)30-15-7-9-24(27,28)10-8-15)32(16-11-14(26)12-29-13-16)23(35)19-5-6-20(33)31-19/h1-4,11-13,15,19,21H,5-10H2,(H,30,34)(H,31,33)
• InChIKey: MPFXESTVIVAOCH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 123255183) is N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is O=C1CCC(C(=O)N(c2cncc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1.

What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is MPFXESTVIVAOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c25-18-4-2-1-3-17(18)21(22(34)30-15-7-9-24(27,28)10-8-15)32(16-11-14(26)12-29-13-16)23(35)19-5-6-20(33)31-19/h1-4,11-13,15,19,21H,5-10H2,(H,30,34)(H,31,33).

What are the key properties of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123255183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).