4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid

C32H29Cl2F3N2O3 — CID 58222846

IUPAC4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C32H29Cl2F3N2O3/c1-31(2,3)15-19-16-39(27(40)12-8-18-7-10-21(30(41)42)25(35)13-18)29(22-5-4-6-24(34)28(22)37)32(19,17-38)23-11-9-20(33)14-26(23)36/h4-7,9-11,13-14,19,29H,8,12,15-16H2,1-3H3,(H,41,42)/t19-,29-,32-/m1/s1
InChIKeyBZZGTLQXDTWWDD-RNNNFVBRSA-N
MW617.50 g/mol
LogP8.14
Rot. Bonds7

About 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid

4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid (PubChem CID 58222846) has the molecular formula C32H29Cl2F3N2O3 and a molecular weight of 617.50 g/mol. Its IUPAC name is 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid
PubChem CID58222846
Molecular FormulaC32H29Cl2F3N2O3
Molecular Weight617.50 g/mol
Exact Mass616.15
IUPAC Name4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C32H29Cl2F3N2O3/c1-31(2,3)15-19-16-39(27(40)12-8-18-7-10-21(30(41)42)25(35)13-18)29(22-5-4-6-24(34)28(22)37)32(19,17-38)23-11-9-20(33)14-26(23)36/h4-7,9-11,13-14,19,29H,8,12,15-16H2,1-3H3,(H,41,42)/t19-,29-,32-/m1/s1
InChIKeyBZZGTLQXDTWWDD-RNNNFVBRSA-N
XLogP8.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic 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 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid (CID 58222846) is 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid?
The InChIKey is BZZGTLQXDTWWDD-RNNNFVBRSA-N. The full InChI is InChI=1S/C32H29Cl2F3N2O3/c1-31(2,3)15-19-16-39(27(40)12-8-18-7-10-21(30(41)42)25(35)13-18)29(22-5-4-6-24(34)28(22)37)32(19,17-38)23-11-9-20(33)14-26(23)36/h4-7,9-11,13-14,19,29H,8,12,15-16H2,1-3H3,(H,41,42)/t19-,29-,32-/m1/s1.
What are the key properties of 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid?
4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid has a molecular weight of 617.50 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58222846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).