4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid

C34H26FN3O3 — CID 176772855

About 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772855) has the molecular formula C34H26FN3O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772855
• Molecular Formula: C34H26FN3O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cn2ncc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H26FN3O3/c1-21(23-8-10-26(11-9-23)34(40)41)37-33(39)31-18-29(25-12-14-30(35)15-13-25)20-38-32(31)28(19-36-38)17-22-6-7-24-4-2-3-5-27(24)16-22/h2-16,18-21H,17H2,1H3,(H,37,39)(H,40,41)/t21-/m0/s1
• InChIKey: KQAIMMMWIVNERI-NRFANRHFSA-N
• XLogP: 7.07
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid (CID 176772855) is 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cn2ncc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is KQAIMMMWIVNERI-NRFANRHFSA-N. The full InChI is InChI=1S/C34H26FN3O3/c1-21(23-8-10-26(11-9-23)34(40)41)37-33(39)31-18-29(25-12-14-30(35)15-13-25)20-38-32(31)28(19-36-38)17-22-6-7-24-4-2-3-5-27(24)16-22/h2-16,18-21H,17H2,1H3,(H,37,39)(H,40,41)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 543.60 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).