(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H31FN4O2 — CID 165140507

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

(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140507) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165140507
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-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)Cc2cnn(C)c2)c2ccccc2)cc1
• InChI: InChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)30-27(34)24-14-23(28)17-32(24)25(33)13-19-15-29-31(3)16-19/h4-12,15-16,18,23-24,26H,13-14,17H2,1-3H3,(H,30,34)/t23-,24+,26+/m1/s1
• InChIKey: MFXPGXGUFMNFRC-USZFVNFHSA-N
• XLogP: 3.93
• 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	3.93
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-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140507) is (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-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)Cc2cnn(C)c2)c2ccccc2)cc1.

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

The InChIKey is MFXPGXGUFMNFRC-USZFVNFHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)30-27(34)24-14-23(28)17-32(24)25(33)13-19-15-29-31(3)16-19/h4-12,15-16,18,23-24,26H,13-14,17H2,1-3H3,(H,30,34)/t23-,24+,26+/m1/s1.

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

(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.93, 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-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).