3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid

C37H36F3N3O4 — CID 122189709

About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 122189709) has the molecular formula C37H36F3N3O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 122189709
• Molecular Formula: C37H36F3N3O4
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.27
• IUPAC Name: 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
• InChI: InChI=1S/C37H36F3N3O4/c1-4-5-6-31(25-11-13-26(14-12-25)36(46)41-20-19-34(44)45)43-32-21-27(24-9-7-23(2)8-10-24)15-17-29(32)35(42-43)30-22-28(37(38,39)40)16-18-33(30)47-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45)
• InChIKey: WCVRCGUPWLUXJR-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 122189709) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21.

What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is WCVRCGUPWLUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O4/c1-4-5-6-31(25-11-13-26(14-12-25)36(46)41-20-19-34(44)45)43-32-21-27(24-9-7-23(2)8-10-24)15-17-29(32)35(42-43)30-22-28(37(38,39)40)16-18-33(30)47-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45).

What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 643.71 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).