4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid

C36H25F4N3O3 — CID 176772030

About 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176772030) has the molecular formula C36H25F4N3O3 and a molecular weight of 623.61 g/mol. Its IUPAC name is 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176772030
• Molecular Formula: C36H25F4N3O3
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.18
• IUPAC Name: 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(C(F)(F)F)c4)cc4cnn(Cc5ccc6ccccc6c5)c34)CC2)cc1
• InChI: InChI=1S/C36H25F4N3O3/c37-30-16-26(15-29(18-30)36(38,39)40)25-14-27-19-41-43(20-21-5-6-22-3-1-2-4-24(22)13-21)32(27)31(17-25)33(44)42-35(11-12-35)28-9-7-23(8-10-28)34(45)46/h1-10,13-19H,11-12,20H2,(H,42,44)(H,45,46)
• InChIKey: LIQVVQRAESUZCS-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176772030) is 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(C(F)(F)F)c4)cc4cnn(Cc5ccc6ccccc6c5)c34)CC2)cc1.

What is the InChIKey of 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is LIQVVQRAESUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F4N3O3/c37-30-16-26(15-29(18-30)36(38,39)40)25-14-27-19-41-43(20-21-5-6-22-3-1-2-4-24(22)13-21)32(27)31(17-25)33(44)42-35(11-12-35)28-9-7-23(8-10-28)34(45)46/h1-10,13-19H,11-12,20H2,(H,42,44)(H,45,46).

What are the key properties of 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 623.61 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176772030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).