6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

C26H24ClFN2O4 — CID 125024140

About 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (PubChem CID 125024140) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
• PubChem CID: 125024140
• Molecular Formula: C26H24ClFN2O4
• Molecular Weight: 482.94 g/mol
• Exact Mass: 482.14
• IUPAC Name: 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1
• InChI: InChI=1S/C26H24ClFN2O4/c27-18-6-10-20(11-7-18)34-16-25(31)30-15-1-2-24(30)23-14-12-21(26(32)33)22(29-23)13-5-17-3-8-19(28)9-4-17/h3-4,6-12,14,24H,1-2,5,13,15-16H2,(H,32,33)/t24-/m0/s1
• InChIKey: ZDJCKVWZHIKZDK-DEOSSOPVSA-N
• XLogP: 5.10
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (CID 125024140) is 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1.

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

The InChIKey is ZDJCKVWZHIKZDK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c27-18-6-10-20(11-7-18)34-16-25(31)30-15-1-2-24(30)23-14-12-21(26(32)33)22(29-23)13-5-17-3-8-19(28)9-4-17/h3-4,6-12,14,24H,1-2,5,13,15-16H2,(H,32,33)/t24-/m0/s1.

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

6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid has a molecular weight of 482.94 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 125024140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).