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

C25H25ClF3N7O3 — CID 139348472

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

4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139348472) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 139348472
• Molecular Formula: C25H25ClF3N7O3
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.17
• IUPAC Name: 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H25ClF3N7O3/c1-35-24(32-17-8-9-18-16(21(17)26)12-31-36(18)20-5-3-4-10-39-20)33-22(34-35)14-6-7-15(19(11-14)38-2)23(37)30-13-25(27,28)29/h6-9,11-12,20H,3-5,10,13H2,1-2H3,(H,30,37)(H,32,33,34)
• InChIKey: MTIYFQPURALHPU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139348472) is 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F.

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

The InChIKey is MTIYFQPURALHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c1-35-24(32-17-8-9-18-16(21(17)26)12-31-36(18)20-5-3-4-10-39-20)33-22(34-35)14-6-7-15(19(11-14)38-2)23(37)30-13-25(27,28)29/h6-9,11-12,20H,3-5,10,13H2,1-2H3,(H,30,37)(H,32,33,34).

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

4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 563.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).