3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid

C26H31F3N4O4 — CID 68863337

About 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid

3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid (PubChem CID 68863337) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid
• PubChem CID: 68863337
• Molecular Formula: C26H31F3N4O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid
• SMILES: Cc1cc(NCC(O)(CN(C(=O)C(C)C)C(C)C)C(F)(F)F)c2cnn(-c3cccc(C(=O)O)c3)c2c1
• InChI: InChI=1S/C26H31F3N4O4/c1-15(2)23(34)32(16(3)4)14-25(37,26(27,28)29)13-30-21-9-17(5)10-22-20(21)12-31-33(22)19-8-6-7-18(11-19)24(35)36/h6-12,15-16,30,37H,13-14H2,1-5H3,(H,35,36)
• InChIKey: QWBRGDDUQDWUGS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid?

The IUPAC name of 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid (CID 68863337) is 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid?

The canonical SMILES for 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid is Cc1cc(NCC(O)(CN(C(=O)C(C)C)C(C)C)C(F)(F)F)c2cnn(-c3cccc(C(=O)O)c3)c2c1.

What is the InChIKey of 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid?

The InChIKey is QWBRGDDUQDWUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15(2)23(34)32(16(3)4)14-25(37,26(27,28)29)13-30-21-9-17(5)10-22-20(21)12-31-33(22)19-8-6-7-18(11-19)24(35)36/h6-12,15-16,30,37H,13-14H2,1-5H3,(H,35,36).

What are the key properties of 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid?

3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid has a molecular weight of 520.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid is sourced from PubChem (CID 68863337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).