4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

C33H24FN3O3 — CID 176773066

About 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773066) 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]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176773066
• Molecular Formula: C33H24FN3O3
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4ccc5c(F)cccc5c4)c23)cc1
• InChI: InChI=1S/C33H24FN3O3/c34-30-8-4-7-25-15-22(11-14-28(25)30)20-37-31-27(19-36-37)16-26(23-5-2-1-3-6-23)17-29(31)32(38)35-18-21-9-12-24(13-10-21)33(39)40/h1-17,19H,18,20H2,(H,35,38)(H,39,40)
• InChIKey: DRCVDGLCAQJRFY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 84.22 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	6.67
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]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (CID 176773066) is 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4ccc5c(F)cccc5c4)c23)cc1.

What is the InChIKey of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?

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

What are the key properties of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 529.57 g/mol, XLogP of 6.67, 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]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).