4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid

C33H24FN3O3 — CID 176771943

About 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771943) has the molecular formula C33H24FN3O3 and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176771943
• Molecular Formula: C33H24FN3O3
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cn3cnc(Cc4ccc5c(F)cccc5c4)c23)cc1
• InChI: InChI=1S/C33H24FN3O3/c34-29-8-4-7-25-15-22(11-14-27(25)29)16-30-31-28(32(38)35-18-21-9-12-24(13-10-21)33(39)40)17-26(19-37(31)20-36-30)23-5-2-1-3-6-23/h1-15,17,19-20H,16,18H2,(H,35,38)(H,39,40)
• InChIKey: CSKUCRPEMOXZDG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid (CID 176771943) is 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cn3cnc(Cc4ccc5c(F)cccc5c4)c23)cc1.

What is the InChIKey of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid?

The InChIKey is CSKUCRPEMOXZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN3O3/c34-29-8-4-7-25-15-22(11-14-27(25)29)16-30-31-28(32(38)35-18-21-9-12-24(13-10-21)33(39)40)17-26(19-37(31)20-36-30)23-5-2-1-3-6-23/h1-15,17,19-20H,16,18H2,(H,35,38)(H,39,40).

What are the key properties of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid?

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid has a molecular weight of 529.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).