(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C24H20Cl2F5N3O4 — CID 87289473

About (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 87289473) has the molecular formula C24H20Cl2F5N3O4 and a molecular weight of 580.34 g/mol. Its IUPAC name is (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 87289473
• Molecular Formula: C24H20Cl2F5N3O4
• Molecular Weight: 580.34 g/mol
• Exact Mass: 579.08
• IUPAC Name: (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)C[C@@H]1N(C(F)(F)C(=O)OF)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ncc(Cl)cc1F
• InChI: InChI=1S/C24H20Cl2F5N3O4/c1-22(2,3)8-15-23(10-32,19-14(27)7-11(25)9-33-19)16(12-5-4-6-13(26)17(12)28)18(20(35)36)34(15)24(29,30)21(37)38-31/h4-7,9,15-16,18H,8H2,1-3H3,(H,35,36)/t15-,16-,18+,23-/m0/s1
• InChIKey: CXWDZTYOMNADEG-KNESASJNSA-N
• XLogP: 5.81
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.34
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 87289473) is (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1N(C(F)(F)C(=O)OF)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ncc(Cl)cc1F.

What is the InChIKey of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The InChIKey is CXWDZTYOMNADEG-KNESASJNSA-N. The full InChI is InChI=1S/C24H20Cl2F5N3O4/c1-22(2,3)8-15-23(10-32,19-14(27)7-11(25)9-33-19)16(12-5-4-6-13(26)17(12)28)18(20(35)36)34(15)24(29,30)21(37)38-31/h4-7,9,15-16,18H,8H2,1-3H3,(H,35,36)/t15-,16-,18+,23-/m0/s1.

What are the key properties of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 580.34 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87289473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).