4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid

C34H26FN3O3 — CID 176772170

About 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772170) has the molecular formula C34H26FN3O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772170
• Molecular Formula: C34H26FN3O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnn(Cc3ccc4cc(F)ccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H26FN3O3/c1-21(23-9-11-25(12-10-23)34(40)41)37-33(39)31-18-28(24-5-3-2-4-6-24)16-29-19-36-38(32(29)31)20-22-7-8-27-17-30(35)14-13-26(27)15-22/h2-19,21H,20H2,1H3,(H,37,39)(H,40,41)/t21-/m0/s1
• InChIKey: ZJUYHZXJEBXZAO-NRFANRHFSA-N
• XLogP: 7.23
• TPSA: 84.22 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	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772170) is 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnn(Cc3ccc4cc(F)ccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid?

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

What are the key properties of 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 543.60 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).