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

C35H32F3N3O4 — CID 122189721

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

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 122189721) has the molecular formula C35H32F3N3O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 122189721
• Molecular Formula: C35H32F3N3O4
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.23
• IUPAC Name: 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid
• SMILES: CCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
• InChI: InChI=1S/C35H32F3N3O4/c1-4-29(23-9-11-24(12-10-23)34(44)39-18-17-32(42)43)41-30-19-25(22-7-5-21(2)6-8-22)13-15-27(30)33(40-41)28-20-26(35(36,37)38)14-16-31(28)45-3/h5-16,19-20,29H,4,17-18H2,1-3H3,(H,39,44)(H,42,43)
• InChIKey: ATGVOFHOFZKLPD-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	7.91
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]propyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid (CID 122189721) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]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]propyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid is CCC(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]propyl]benzoyl]amino]propanoic acid?

The InChIKey is ATGVOFHOFZKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O4/c1-4-29(23-9-11-24(12-10-23)34(44)39-18-17-32(42)43)41-30-19-25(22-7-5-21(2)6-8-22)13-15-27(30)33(40-41)28-20-26(35(36,37)38)14-16-31(28)45-3/h5-16,19-20,29H,4,17-18H2,1-3H3,(H,39,44)(H,42,43).

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

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 615.65 g/mol, XLogP of 7.91, 10 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]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).