(2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

C32H32F2N4O2 — CID 165139477

About (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139477) has the molecular formula C32H32F2N4O2 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139477
• Molecular Formula: C32H32F2N4O2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2(C)CC2)c(F)c1)n1cnc2ccccc21
• InChI: InChI=1S/C32H32F2N4O2/c1-20(38-19-35-26-10-6-7-11-27(26)38)31(40)37-18-23(33)17-28(37)30(39)36-29(21-8-4-3-5-9-21)22-12-13-24(25(34)16-22)32(2)14-15-32/h3-13,16,19-20,23,28-29H,14-15,17-18H2,1-2H3,(H,36,39)/t20?,23-,28+,29+/m1/s1
• InChIKey: HAXZRNRUYMBWFB-XVTCUHATSA-N
• XLogP: 5.63
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139477) is (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2(C)CC2)c(F)c1)n1cnc2ccccc21.

What is the InChIKey of (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?

The InChIKey is HAXZRNRUYMBWFB-XVTCUHATSA-N. The full InChI is InChI=1S/C32H32F2N4O2/c1-20(38-19-35-26-10-6-7-11-27(26)38)31(40)37-18-23(33)17-28(37)30(39)36-29(21-8-4-3-5-9-21)22-12-13-24(25(34)16-22)32(2)14-15-32/h3-13,16,19-20,23,28-29H,14-15,17-18H2,1-2H3,(H,36,39)/t20?,23-,28+,29+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).