5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C23H27FN4O3 — CID 53094385

About 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53094385) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 53094385
• Molecular Formula: C23H27FN4O3
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.21
• IUPAC Name: 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1cnc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1F
• InChI: InChI=1S/C23H27FN4O3/c24-20-8-2-1-7-18(20)22(29)26-17-12-19(23(30)31)21(25-13-17)28-11-5-6-16(15-28)14-27-9-3-4-10-27/h1-2,7-8,12-13,16H,3-6,9-11,14-15H2,(H,26,29)(H,30,31)
• InChIKey: VWLQSHUKLNTGLF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 53094385) is 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1F.

What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is VWLQSHUKLNTGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c24-20-8-2-1-7-18(20)22(29)26-17-12-19(23(30)31)21(25-13-17)28-11-5-6-16(15-28)14-27-9-3-4-10-27/h1-2,7-8,12-13,16H,3-6,9-11,14-15H2,(H,26,29)(H,30,31).

What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).