(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide

C31H30Cl2F2IN3O — CID 59249325

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide (PubChem CID 59249325) has the molecular formula C31H30Cl2F2IN3O and a molecular weight of 696.41 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 59249325
• Molecular Formula: C31H30Cl2F2IN3O
• Molecular Weight: 696.41 g/mol
• Exact Mass: 695.08
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(C)cc1I
• InChI: InChI=1S/C31H30Cl2F2IN3O/c1-16-12-24(17(2)11-23(16)36)38-29(40)28-26(19-7-6-8-21(33)27(19)35)31(15-37,25(39-28)14-30(3,4)5)20-10-9-18(32)13-22(20)34/h6-13,25-26,28,39H,14H2,1-5H3,(H,38,40)/t25-,26-,28+,31-/m0/s1
• InChIKey: UCXMJWODNYPHHE-QBEYULMJSA-N
• XLogP: 8.45
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.41
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide (CID 59249325) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide is Cc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(C)cc1I.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is UCXMJWODNYPHHE-QBEYULMJSA-N. The full InChI is InChI=1S/C31H30Cl2F2IN3O/c1-16-12-24(17(2)11-23(16)36)38-29(40)28-26(19-7-6-8-21(33)27(19)35)31(15-37,25(39-28)14-30(3,4)5)20-10-9-18(32)13-22(20)34/h6-13,25-26,28,39H,14H2,1-5H3,(H,38,40)/t25-,26-,28+,31-/m0/s1.

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 696.41 g/mol, XLogP of 8.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).