5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

C25H22F6N6O4 — CID 139364791

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (PubChem CID 139364791) has the molecular formula C25H22F6N6O4 and a molecular weight of 584.48 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 139364791
• Molecular Formula: C25H22F6N6O4
• Molecular Weight: 584.48 g/mol
• Exact Mass: 584.16
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C25H22F6N6O4/c1-24(39,19(41-23(27)28)12-3-5-14(26)6-4-12)10-34-21(38)15-7-13(9-33-22(15)40-2)17-8-16(25(29,30)31)18-20(32)35-11-36-37(17)18/h3-9,11,19,23,39H,10H2,1-2H3,(H,34,38)(H2,32,35,36)
• InChIKey: ZVNSTOFARDVXJK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 136.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (CID 139364791) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?

The InChIKey is ZVNSTOFARDVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O4/c1-24(39,19(41-23(27)28)12-3-5-14(26)6-4-12)10-34-21(38)15-7-13(9-33-22(15)40-2)17-8-16(25(29,30)31)18-20(32)35-11-36-37(17)18/h3-9,11,19,23,39H,10H2,1-2H3,(H,34,38)(H2,32,35,36).

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 584.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).