2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

C34H30F3N3O3 — CID 71577977

About 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577977) has the molecular formula C34H30F3N3O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71577977
• Molecular Formula: C34H30F3N3O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)ccc12
• InChI: InChI=1S/C34H30F3N3O3/c1-20(2)24-7-6-8-25(17-24)31(34(35,36)37)38-32(41)26-15-16-27-21(3)39-40(30(27)18-26)19-22-11-13-23(14-12-22)28-9-4-5-10-29(28)33(42)43/h4-18,20,31H,19H2,1-3H3,(H,38,41)(H,42,43)/t31-/m1/s1
• InChIKey: NAUUWKWTHKWQEA-WJOKGBTCSA-N
• XLogP: 7.92
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577977) is 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)ccc12.

What is the InChIKey of 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NAUUWKWTHKWQEA-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H30F3N3O3/c1-20(2)24-7-6-8-25(17-24)31(34(35,36)37)38-32(41)26-15-16-27-21(3)39-40(30(27)18-26)19-22-11-13-23(14-12-22)28-9-4-5-10-29(28)33(42)43/h4-18,20,31H,19H2,1-3H3,(H,38,41)(H,42,43)/t31-/m1/s1.

What are the key properties of 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 585.63 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).