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

C25H26F3N7O3 — CID 139351009

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

2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139351009) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 139351009
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H26F3N7O3/c1-34-24(31-17-7-9-19-16(11-17)13-30-35(19)21-5-3-4-10-38-21)32-22(33-34)15-6-8-18(20(12-15)37-2)23(36)29-14-25(26,27)28/h6-9,11-13,21H,3-5,10,14H2,1-2H3,(H,29,36)(H,31,32,33)
• InChIKey: HNWGFUYOTHDNQX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 139351009) is 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)ccc1C(=O)NCC(F)(F)F.

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

The InChIKey is HNWGFUYOTHDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-34-24(31-17-7-9-19-16(11-17)13-30-35(19)21-5-3-4-10-38-21)32-22(33-34)15-6-8-18(20(12-15)37-2)23(36)29-14-25(26,27)28/h6-9,11-13,21H,3-5,10,14H2,1-2H3,(H,29,36)(H,31,32,33).

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

2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 529.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139351009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).