2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C24H26F3N7O2 — CID 149081679

About 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 149081679) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 149081679
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(CC(C)C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H26F3N7O2/c1-13(2)11-34-23(30-18-7-8-19-17(14(18)3)10-29-32-19)31-21(33-34)15-5-6-16(20(9-15)36-4)22(35)28-12-24(25,26)27/h5-10,13H,11-12H2,1-4H3,(H,28,35)(H,29,32)(H,30,31,33)
• InChIKey: QQLJYUIUZYKROG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 149081679) is 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(CC(C)C)n2)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is QQLJYUIUZYKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-13(2)11-34-23(30-18-7-8-19-17(14(18)3)10-29-32-19)31-21(33-34)15-5-6-16(20(9-15)36-4)22(35)28-12-24(25,26)27/h5-10,13H,11-12H2,1-4H3,(H,28,35)(H,29,32)(H,30,31,33).

What are the key properties of 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 149081679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).