(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C25H22ClFN2O5 — CID 67258130

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)c(OC)n1
InChIInChI=1S/C25H22ClFN2O5/c1-33-22-12-9-16(23(28-22)34-2)15-8-7-14(13-19(15)27)24(30)29-20(10-11-21(29)25(31)32)17-5-3-4-6-18(17)26/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1
InChIKeySXNDIPWZGHDTSA-RTWAWAEBSA-N
MW484.91 g/mol
LogP4.99
Rot. Bonds6

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258130) has the molecular formula C25H22ClFN2O5 and a molecular weight of 484.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258130
Molecular FormulaC25H22ClFN2O5
Molecular Weight484.91 g/mol
Exact Mass484.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)c(OC)n1
InChIInChI=1S/C25H22ClFN2O5/c1-33-22-12-9-16(23(28-22)34-2)15-8-7-14(13-19(15)27)24(30)29-20(10-11-21(29)25(31)32)17-5-3-4-6-18(17)26/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1
InChIKeySXNDIPWZGHDTSA-RTWAWAEBSA-N
XLogP4.99
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]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,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 67258130) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)c(OC)n1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SXNDIPWZGHDTSA-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H22ClFN2O5/c1-33-22-12-9-16(23(28-22)34-2)15-8-7-14(13-19(15)27)24(30)29-20(10-11-21(29)25(31)32)17-5-3-4-6-18(17)26/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 484.91 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).