1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C35H36F3N5O3 — CID 123354131

About 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123354131) has the molecular formula C35H36F3N5O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123354131
• Molecular Formula: C35H36F3N5O3
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: CCCc1ccccc1C(C(=O)N(C)C1CCC(F)(F)CC1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1
• InChI: InChI=1S/C35H36F3N5O3/c1-3-7-24-8-4-5-11-28(24)32(34(46)41(2)26-14-17-35(37,38)18-15-26)42(27-10-6-9-25(36)21-27)33(45)29-12-13-31(44)43(29)30-20-23(22-39)16-19-40-30/h4-6,8-11,16,19-21,26,29,32H,3,7,12-15,17-18H2,1-2H3
• InChIKey: VEFIHDNVHIPETI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 97.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 123354131) is 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is CCCc1ccccc1C(C(=O)N(C)C1CCC(F)(F)CC1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1.

What is the InChIKey of 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is VEFIHDNVHIPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-3-7-24-8-4-5-11-28(24)32(34(46)41(2)26-14-17-35(37,38)18-15-26)42(27-10-6-9-25(36)21-27)33(45)29-12-13-31(44)43(29)30-20-23(22-39)16-19-40-30/h4-6,8-11,16,19-21,26,29,32H,3,7,12-15,17-18H2,1-2H3.

What are the key properties of 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)-methylamino]-2-oxo-1-(2-propylphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123354131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).