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

C25H22BrClF4N2O4 — CID 87344674

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

(2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 87344674) has the molecular formula C25H22BrClF4N2O4 and a molecular weight of 605.81 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 87344674
• Molecular Formula: C25H22BrClF4N2O4
• Molecular Weight: 605.81 g/mol
• Exact Mass: 604.04
• IUPAC Name: (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-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)c1ccc(Br)cc1
• InChI: InChI=1S/C25H22BrClF4N2O4/c1-23(2,3)11-17-24(12-32,13-7-9-14(26)10-8-13)18(15-5-4-6-16(27)19(15)28)20(21(34)35)33(17)25(29,30)22(36)37-31/h4-10,17-18,20H,11H2,1-3H3,(H,34,35)/t17-,18-,20+,24-/m0/s1
• InChIKey: YOKAZUZCYWCACN-CSXBVJTASA-N
• XLogP: 6.38
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 87344674) is (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-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,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-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)c1ccc(Br)cc1.

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

The InChIKey is YOKAZUZCYWCACN-CSXBVJTASA-N. The full InChI is InChI=1S/C25H22BrClF4N2O4/c1-23(2,3)11-17-24(12-32,13-7-9-14(26)10-8-13)18(15-5-4-6-16(27)19(15)28)20(21(34)35)33(17)25(29,30)22(36)37-31/h4-10,17-18,20H,11H2,1-3H3,(H,34,35)/t17-,18-,20+,24-/m0/s1.

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

(2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 605.81 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).