(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C23H18ClFN2O3 — CID 162396163

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C23H18ClFN2O3/c24-19-4-2-1-3-18(19)20-9-10-21(23(29)30)27(20)22(28)15-7-5-14(6-8-15)16-11-17(25)13-26-12-16/h1-8,11-13,20-21H,9-10H2,(H,29,30)/t20-,21+/m1/s1
InChIKeyMFFOBEODAPMFNM-RTWAWAEBSA-N
MW424.86 g/mol
LogP4.97
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 162396163) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID162396163
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C23H18ClFN2O3/c24-19-4-2-1-3-18(19)20-9-10-21(23(29)30)27(20)22(28)15-7-5-14(6-8-15)16-11-17(25)13-26-12-16/h1-8,11-13,20-21H,9-10H2,(H,29,30)/t20-,21+/m1/s1
InChIKeyMFFOBEODAPMFNM-RTWAWAEBSA-N
XLogP4.97
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]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-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 162396163) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncc(F)c2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MFFOBEODAPMFNM-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c24-19-4-2-1-3-18(19)20-9-10-21(23(29)30)27(20)22(28)15-7-5-14(6-8-15)16-11-17(25)13-26-12-16/h1-8,11-13,20-21H,9-10H2,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 424.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162396163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).