1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

C34H32FN5O3 — CID 156894168

About 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 156894168) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 156894168
• Molecular Formula: C34H32FN5O3
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)C(c1cncc(F)c1)N(C(=O)C1CC(C)(O)CN1C#N)c1ccc(-c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C34H32FN5O3/c1-23(24-9-5-3-6-10-24)38-32(41)31(27-17-28(35)20-37-19-27)40(33(42)30-18-34(2,43)21-39(30)22-36)29-15-13-26(14-16-29)25-11-7-4-8-12-25/h3-17,19-20,23,30-31,43H,18,21H2,1-2H3,(H,38,41)
• InChIKey: PFXQVGIQALCBLV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 156894168) is 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is CC(NC(=O)C(c1cncc(F)c1)N(C(=O)C1CC(C)(O)CN1C#N)c1ccc(-c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is PFXQVGIQALCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O3/c1-23(24-9-5-3-6-10-24)38-32(41)31(27-17-28(35)20-37-19-27)40(33(42)30-18-34(2,43)21-39(30)22-36)29-15-13-26(14-16-29)25-11-7-4-8-12-25/h3-17,19-20,23,30-31,43H,18,21H2,1-2H3,(H,38,41).

What are the key properties of 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[1-(5-fluoro-3-pyridinyl)-2-oxo-2-(1-phenylethylamino)ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).