(2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide

C32H32Cl2F2N4O3 — CID 139482968

About (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 139482968) has the molecular formula C32H32Cl2F2N4O3 and a molecular weight of 629.54 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 139482968
• Molecular Formula: C32H32Cl2F2N4O3
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.18
• IUPAC Name: (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2ccc(Cl)cc2F)c(OC)c1
• InChI: InChI=1S/C32H32Cl2F2N4O3/c1-31(2,3)15-26-32(16-37,21-10-8-19(34)14-23(21)36)27(20-9-7-18(33)13-22(20)35)28(40-26)30(42)39-24-11-6-17(29(41)38-4)12-25(24)43-5/h6-14,26-28,40H,15H2,1-5H3,(H,38,41)(H,39,42)/t26-,27-,28+,32-/m0/s1
• InChIKey: ROOQMBYBHPWVHT-PJGOFDOSSA-N
• XLogP: 6.60
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide (CID 139482968) is (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide is CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2ccc(Cl)cc2F)c(OC)c1.

What is the InChIKey of (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is ROOQMBYBHPWVHT-PJGOFDOSSA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O3/c1-31(2,3)15-26-32(16-37,21-10-8-19(34)14-23(21)36)27(20-9-7-18(33)13-22(20)35)28(40-26)30(42)39-24-11-6-17(29(41)38-4)12-25(24)43-5/h6-14,26-28,40H,15H2,1-5H3,(H,38,41)(H,39,42)/t26-,27-,28+,32-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 629.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139482968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).