6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

C25H24ClFN2O2 — CID 110162019

About 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (PubChem CID 110162019) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
• PubChem CID: 110162019
• Molecular Formula: C25H24ClFN2O2
• Molecular Weight: 438.93 g/mol
• Exact Mass: 438.15
• IUPAC Name: 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(C2CCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1
• InChI: InChI=1S/C25H24ClFN2O2/c26-19-4-1-3-18(15-19)16-29-14-2-5-24(29)23-13-11-21(25(30)31)22(28-23)12-8-17-6-9-20(27)10-7-17/h1,3-4,6-7,9-11,13,15,24H,2,5,8,12,14,16H2,(H,30,31)
• InChIKey: QSFKJTMKQIFPIK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (CID 110162019) is 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1.

What is the InChIKey of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?

The InChIKey is QSFKJTMKQIFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c26-19-4-1-3-18(15-19)16-29-14-2-5-24(29)23-13-11-21(25(30)31)22(28-23)12-8-17-6-9-20(27)10-7-17/h1,3-4,6-7,9-11,13,15,24H,2,5,8,12,14,16H2,(H,30,31).

What are the key properties of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?

6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid has a molecular weight of 438.93 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110162019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).