(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid

C24H22Cl2F2N2O3 — CID 67368044

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid (PubChem CID 67368044) has the molecular formula C24H22Cl2F2N2O3 and a molecular weight of 495.35 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 67368044
• Molecular Formula: C24H22Cl2F2N2O3
• Molecular Weight: 495.35 g/mol
• Exact Mass: 494.10
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid
• SMILES: N#C[C@]1(c2ccc(Cl)cc2F)[C@H](C(CO)C2CCC2)N[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C24H22Cl2F2N2O3/c25-13-7-8-16(18(27)9-13)24(11-29)19(14-5-2-6-17(26)20(14)28)21(23(32)33)30-22(24)15(10-31)12-3-1-4-12/h2,5-9,12,15,19,21-22,30-31H,1,3-4,10H2,(H,32,33)/t15?,19-,21+,22-,24+/m0/s1
• InChIKey: OGNPKNSZYPQSCW-GIVPKNGPSA-N
• XLogP: 4.65
• TPSA: 93.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid (CID 67368044) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid is N#C[C@]1(c2ccc(Cl)cc2F)[C@H](C(CO)C2CCC2)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-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid?

The InChIKey is OGNPKNSZYPQSCW-GIVPKNGPSA-N. The full InChI is InChI=1S/C24H22Cl2F2N2O3/c25-13-7-8-16(18(27)9-13)24(11-29)19(14-5-2-6-17(26)20(14)28)21(23(32)33)30-22(24)15(10-31)12-3-1-4-12/h2,5-9,12,15,19,21-22,30-31H,1,3-4,10H2,(H,32,33)/t15?,19-,21+,22-,24+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 495.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 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-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).