(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid

C20H23ClFN3O5S — CID 66771952

IUPAC(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)O)n(C2CCOCC2)n1
InChIInChI=1S/C20H23ClFN3O5S/c1-12-8-19(25(23-12)14-4-6-30-7-5-14)24-11-15(10-17(24)20(26)27)31(28,29)18-3-2-13(22)9-16(18)21/h2-3,8-9,14-15,17H,4-7,10-11H2,1H3,(H,26,27)/t15-,17+/m1/s1
InChIKeyHUVISBOPBACEJC-WBVHZDCISA-N
MW471.94 g/mol
LogP2.84
Rot. Bonds5

About (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 66771952) has the molecular formula C20H23ClFN3O5S and a molecular weight of 471.94 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID66771952
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)O)n(C2CCOCC2)n1
InChIInChI=1S/C20H23ClFN3O5S/c1-12-8-19(25(23-12)14-4-6-30-7-5-14)24-11-15(10-17(24)20(26)27)31(28,29)18-3-2-13(22)9-16(18)21/h2-3,8-9,14-15,17H,4-7,10-11H2,1H3,(H,26,27)/t15-,17+/m1/s1
InChIKeyHUVISBOPBACEJC-WBVHZDCISA-N
XLogP2.84
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-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 (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid (CID 66771952) is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)O)n(C2CCOCC2)n1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is HUVISBOPBACEJC-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/c1-12-8-19(25(23-12)14-4-6-30-7-5-14)24-11-15(10-17(24)20(26)27)31(28,29)18-3-2-13(22)9-16(18)21/h2-3,8-9,14-15,17H,4-7,10-11H2,1H3,(H,26,27)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.94 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66771952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).