(2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H31FN4O2 — CID 165139519

About (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139519) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139519
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)25(21-7-5-4-6-8-21)30-26(33)24-15-23(28)16-32(24)27(34)19(3)31-14-13-29-17-31/h4-14,17-19,23-25H,15-16H2,1-3H3,(H,30,33)/t19?,23-,24+,25+/m1/s1
• InChIKey: FQWZAOGEBMRWSL-YXEUUWGCSA-N
• XLogP: 4.41
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139519) is (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnc2)c2ccccc2)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is FQWZAOGEBMRWSL-YXEUUWGCSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)25(21-7-5-4-6-8-21)30-26(33)24-15-23(28)16-32(24)27(34)19(3)31-14-13-29-17-31/h4-14,17-19,23-25H,15-16H2,1-3H3,(H,30,33)/t19?,23-,24+,25+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).