(2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

C36H40ClF2N3O3 — CID 165057974

About (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

(2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 165057974) has the molecular formula C36H40ClF2N3O3 and a molecular weight of 636.18 g/mol. Its IUPAC name is (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 165057974
• Molecular Formula: C36H40ClF2N3O3
• Molecular Weight: 636.18 g/mol
• Exact Mass: 635.27
• IUPAC Name: (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)C(C)(C)C)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C(C#N)(c2ccc(C)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C36H40ClF2N3O3/c1-20-12-14-23(25(38)16-20)36(19-40)28(18-34(2,3)4)42-31(29(36)22-10-9-11-24(37)30(22)39)33(44)41-26-15-13-21(17-27(26)45-8)32(43)35(5,6)7/h9-17,28-29,31,42H,18H2,1-8H3,(H,41,44)/t28-,29-,31+,36?/m0/s1
• InChIKey: OTGVLELFRIEIOG-NUWIKXEISA-N
• XLogP: 8.12
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.18
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (CID 165057974) is (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)C(C)(C)C)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C(C#N)(c2ccc(C)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is OTGVLELFRIEIOG-NUWIKXEISA-N. The full InChI is InChI=1S/C36H40ClF2N3O3/c1-20-12-14-23(25(38)16-20)36(19-40)28(18-34(2,3)4)42-31(29(36)22-10-9-11-24(37)30(22)39)33(44)41-26-15-13-21(17-27(26)45-8)32(43)35(5,6)7/h9-17,28-29,31,42H,18H2,1-8H3,(H,41,44)/t28-,29-,31+,36?/m0/s1.

What are the key properties of (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?

(2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 636.18 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165057974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).