4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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

C45H44F6N14O5 — CID 139354180

About 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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

4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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 139354180) has the molecular formula C45H44F6N14O5 and a molecular weight of 974.93 g/mol. Its IUPAC name is 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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.

Molecular Properties

• Compound Name: 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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: 139354180
• Molecular Formula: C45H44F6N14O5
• Molecular Weight: 974.93 g/mol
• Exact Mass: 974.35
• IUPAC Name: 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1C(=O)NCC(F)(F)F.COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H26F3N7O3.C20H18F3N7O2/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;1-30-19(26-13-4-6-15-12(7-13)9-25-28-15)27-17(29-30)11-3-5-14(16(8-11)32-2)18(31)24-10-20(21,22)23/h6-9,11-13,21H,3-5,10,14H2,1-2H3,(H,29,36)(H,31,32,33);3-9H,10H2,1-2H3,(H,24,31)(H,25,28)(H,26,27,29)
• InChIKey: PAUWQLDLNMSMBQ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 217.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.93
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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 (CID 139354180) is 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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.

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

The canonical SMILES for 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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 is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1C(=O)NCC(F)(F)F.COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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?

The InChIKey is PAUWQLDLNMSMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3.C20H18F3N7O2/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;1-30-19(26-13-4-6-15-12(7-13)9-25-28-15)27-17(29-30)11-3-5-14(16(8-11)32-2)18(31)24-10-20(21,22)23/h6-9,11-13,21H,3-5,10,14H2,1-2H3,(H,29,36)(H,31,32,33);3-9H,10H2,1-2H3,(H,24,31)(H,25,28)(H,26,27,29).

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

4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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 974.93 g/mol, XLogP of 7.98, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-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 is sourced from PubChem (CID 139354180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).