5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C25H25FN4O3 — CID 98747636

About 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 98747636) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 98747636
• Molecular Formula: C25H25FN4O3
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.19
• IUPAC Name: 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)C[C@H]2C)c1
• InChI: InChI=1S/C25H25FN4O3/c1-16-4-3-5-21(12-16)30-11-10-29(15-17(30)2)23-22(25(32)33)13-20(14-27-23)28-24(31)18-6-8-19(26)9-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,31)(H,32,33)/t17-/m1/s1
• InChIKey: MPBCKVZFMUSQAD-QGZVFWFLSA-N
• XLogP: 4.19
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 98747636) is 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)C[C@H]2C)c1.

What is the InChIKey of 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is MPBCKVZFMUSQAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-4-3-5-21(12-16)30-11-10-29(15-17(30)2)23-22(25(32)33)13-20(14-27-23)28-24(31)18-6-8-19(26)9-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,31)(H,32,33)/t17-/m1/s1.

What are the key properties of 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 98747636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).