4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

C32H21FN4O4 — CID 176772736

About 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772736) has the molecular formula C32H21FN4O4 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772736
• Molecular Formula: C32H21FN4O4
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.15
• IUPAC Name: 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3nnc(C(=O)c4ccc5cc(F)ccc5c4)n23)cc1
• InChI: InChI=1S/C32H21FN4O4/c33-26-13-12-22-14-24(11-10-23(22)15-26)29(38)30-36-35-28-17-25(20-4-2-1-3-5-20)16-27(37(28)30)31(39)34-18-19-6-8-21(9-7-19)32(40)41/h1-17H,18H2,(H,34,39)(H,40,41)
• InChIKey: FFBKNHNRXWHNGV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 113.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (CID 176772736) is 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3nnc(C(=O)c4ccc5cc(F)ccc5c4)n23)cc1.

What is the InChIKey of 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?

The InChIKey is FFBKNHNRXWHNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN4O4/c33-26-13-12-22-14-24(11-10-23(22)15-26)29(38)30-36-35-28-17-25(20-4-2-1-3-5-20)16-27(37(28)30)31(39)34-18-19-6-8-21(9-7-19)32(40)41/h1-17H,18H2,(H,34,39)(H,40,41).

What are the key properties of 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?

4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 544.54 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).