4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

C33H26N4O3 — CID 176773081

About 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773081) has the molecular formula C33H26N4O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176773081
• Molecular Formula: C33H26N4O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.20
• IUPAC Name: 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
• SMILES: C[C@H](c1ccc2ccccc2c1)c1nnn2cc(-c3ccccc3)cc(C(=O)NCc3ccc(C(=O)O)cc3)c12
• InChI: InChI=1S/C33H26N4O3/c1-21(26-16-15-24-9-5-6-10-27(24)17-26)30-31-29(32(38)34-19-22-11-13-25(14-12-22)33(39)40)18-28(20-37(31)36-35-30)23-7-3-2-4-8-23/h2-18,20-21H,19H2,1H3,(H,34,38)(H,39,40)/t21-/m1/s1
• InChIKey: VPZCNDIIPGEPGX-OAQYLSRUSA-N
• XLogP: 6.33
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (CID 176773081) is 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is C[C@H](c1ccc2ccccc2c1)c1nnn2cc(-c3ccccc3)cc(C(=O)NCc3ccc(C(=O)O)cc3)c12.

What is the InChIKey of 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The InChIKey is VPZCNDIIPGEPGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H26N4O3/c1-21(26-16-15-24-9-5-6-10-27(24)17-26)30-31-29(32(38)34-19-22-11-13-25(14-12-22)33(39)40)18-28(20-37(31)36-35-30)23-7-3-2-4-8-23/h2-18,20-21H,19H2,1H3,(H,34,38)(H,39,40)/t21-/m1/s1.

What are the key properties of 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 526.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).