(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide

C29H32Cl2FN5O — CID 45137580

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45137580) has the molecular formula C29H32Cl2FN5O and a molecular weight of 556.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 45137580
• Molecular Formula: C29H32Cl2FN5O
• Molecular Weight: 556.51 g/mol
• Exact Mass: 555.20
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCn2ccnc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H32Cl2FN5O/c1-28(2,3)16-23-29(17-33,19-8-10-20(30)11-9-19)24(21-6-4-7-22(31)25(21)32)26(36-23)27(38)35-12-5-14-37-15-13-34-18-37/h4,6-11,13,15,18,23-24,26,36H,5,12,14,16H2,1-3H3,(H,35,38)/t23-,24-,26+,29-/m0/s1
• InChIKey: ARODCSQRNCBKIF-PDRJRCDBSA-N
• XLogP: 5.86
• TPSA: 82.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide (CID 45137580) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCn2ccnc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is ARODCSQRNCBKIF-PDRJRCDBSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O/c1-28(2,3)16-23-29(17-33,19-8-10-20(30)11-9-19)24(21-6-4-7-22(31)25(21)32)26(36-23)27(38)35-12-5-14-37-15-13-34-18-37/h4,6-11,13,15,18,23-24,26,36H,5,12,14,16H2,1-3H3,(H,35,38)/t23-,24-,26+,29-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).