(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid

C27H22Cl2F2N2O3 — CID 58046969

IUPAC(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C27H22Cl2F2N2O3/c1-15-27(14-32,20-10-9-17(28)12-22(20)30)23(19-7-4-8-21(29)24(19)31)25(26(34)35)33(15)13-16-5-3-6-18(11-16)36-2/h3-12,15,23,25H,13H2,1-2H3,(H,34,35)/t15?,23-,25+,27+/m0/s1
InChIKeyZWKCWLWTWJVBBY-PUDYDQOWSA-N
MW531.39 g/mol
LogP6.18
Rot. Bonds6

About (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid

(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 58046969) has the molecular formula C27H22Cl2F2N2O3 and a molecular weight of 531.39 g/mol. Its IUPAC name is (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID58046969
Molecular FormulaC27H22Cl2F2N2O3
Molecular Weight531.39 g/mol
Exact Mass530.10
IUPAC Name(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C27H22Cl2F2N2O3/c1-15-27(14-32,20-10-9-17(28)12-22(20)30)23(19-7-4-8-21(29)24(19)31)25(26(34)35)33(15)13-16-5-3-6-18(11-16)36-2/h3-12,15,23,25H,13H2,1-2H3,(H,34,35)/t15?,23-,25+,27+/m0/s1
InChIKeyZWKCWLWTWJVBBY-PUDYDQOWSA-N
XLogP6.18
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid (CID 58046969) is (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid is COc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZWKCWLWTWJVBBY-PUDYDQOWSA-N. The full InChI is InChI=1S/C27H22Cl2F2N2O3/c1-15-27(14-32,20-10-9-17(28)12-22(20)30)23(19-7-4-8-21(29)24(19)31)25(26(34)35)33(15)13-16-5-3-6-18(11-16)36-2/h3-12,15,23,25H,13H2,1-2H3,(H,34,35)/t15?,23-,25+,27+/m0/s1.
What are the key properties of (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 531.39 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58046969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).