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

C27H30Cl2FN3O2 — CID 59249339

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 59249339) has the molecular formula C27H30Cl2FN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 59249339
• Molecular Formula: C27H30Cl2FN3O2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.17
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NOCC2CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl2FN3O2/c1-26(2,3)13-21-27(15-31,17-9-11-18(28)12-10-17)22(19-5-4-6-20(29)23(19)30)24(32-21)25(34)33-35-14-16-7-8-16/h4-6,9-12,16,21-22,24,32H,7-8,13-14H2,1-3H3,(H,33,34)/t21-,22-,24+,27-/m0/s1
• InChIKey: RZPVLRWUVLYHSZ-VSBUBRIKSA-N
• XLogP: 5.91
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 59249339) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NOCC2CC2)[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-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is RZPVLRWUVLYHSZ-VSBUBRIKSA-N. The full InChI is InChI=1S/C27H30Cl2FN3O2/c1-26(2,3)13-21-27(15-31,17-9-11-18(28)12-10-17)22(19-5-4-6-20(29)23(19)30)24(32-21)25(34)33-35-14-16-7-8-16/h4-6,9-12,16,21-22,24,32H,7-8,13-14H2,1-3H3,(H,33,34)/t21-,22-,24+,27-/m0/s1.

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).