(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid

C24H23Cl2FN2O2 — CID 59249480

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 59249480) has the molecular formula C24H23Cl2FN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 59249480
• Molecular Formula: C24H23Cl2FN2O2
• Molecular Weight: 461.36 g/mol
• Exact Mass: 460.11
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid
• SMILES: N#C[C@]1(c2ccc(Cl)cc2)[C@H](CC2CCCC2)N[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C24H23Cl2FN2O2/c25-16-10-8-15(9-11-16)24(13-28)19(12-14-4-1-2-5-14)29-22(23(30)31)20(24)17-6-3-7-18(26)21(17)27/h3,6-11,14,19-20,22,29H,1-2,4-5,12H2,(H,30,31)/t19-,20-,22+,24-/m0/s1
• InChIKey: WOYLCJWVTZYBRH-QRVLJTFESA-N
• XLogP: 5.68
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.36
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid (CID 59249480) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid is N#C[C@]1(c2ccc(Cl)cc2)[C@H](CC2CCCC2)N[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid?

The InChIKey is WOYLCJWVTZYBRH-QRVLJTFESA-N. The full InChI is InChI=1S/C24H23Cl2FN2O2/c25-16-10-8-15(9-11-16)24(13-28)19(12-14-4-1-2-5-14)29-22(23(30)31)20(24)17-6-3-7-18(26)21(17)27/h3,6-11,14,19-20,22,29H,1-2,4-5,12H2,(H,30,31)/t19-,20-,22+,24-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 461.36 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).