6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid

C24H20Cl2N2O4 — CID 125022445

About 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid

6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid (PubChem CID 125022445) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid
• PubChem CID: 125022445
• Molecular Formula: C24H20Cl2N2O4
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.08
• IUPAC Name: 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1COc1ccccc1Cl
• InChI: InChI=1S/C24H20Cl2N2O4/c25-16-9-7-15(8-10-16)23(29)28-13-3-5-21(28)19-12-11-17(24(30)31)20(27-19)14-32-22-6-2-1-4-18(22)26/h1-2,4,6-12,21H,3,5,13-14H2,(H,30,31)/t21-/m1/s1
• InChIKey: YQPBTQWQWFMRCP-OAQYLSRUSA-N
• XLogP: 5.64
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid (CID 125022445) is 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1COc1ccccc1Cl.

What is the InChIKey of 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid?

The InChIKey is YQPBTQWQWFMRCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c25-16-9-7-15(8-10-16)23(29)28-13-3-5-21(28)19-12-11-17(24(30)31)20(27-19)14-32-22-6-2-1-4-18(22)26/h1-2,4,6-12,21H,3,5,13-14H2,(H,30,31)/t21-/m1/s1.

What are the key properties of 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid?

6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 125022445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).