4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid

C32H25N5O3 — CID 176771537

About 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771537) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771537
• Molecular Formula: C32H25N5O3
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cn2nnc(Cc3ccc4ncccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H25N5O3/c1-20(22-10-12-24(13-11-22)32(39)40)34-31(38)27-18-26(23-6-3-2-4-7-23)19-37-30(27)29(35-36-37)17-21-9-14-28-25(16-21)8-5-15-33-28/h2-16,18-20H,17H2,1H3,(H,34,38)(H,39,40)/t20-/m0/s1
• InChIKey: PPWOYFLPGYMSFI-FQEVSTJZSA-N
• XLogP: 5.72
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid (CID 176771537) is 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cn2nnc(Cc3ccc4ncccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is PPWOYFLPGYMSFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H25N5O3/c1-20(22-10-12-24(13-11-22)32(39)40)34-31(38)27-18-26(23-6-3-2-4-7-23)19-37-30(27)29(35-36-37)17-21-9-14-28-25(16-21)8-5-15-33-28/h2-16,18-20H,17H2,1H3,(H,34,38)(H,39,40)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 527.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).