5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H22F4N8O — CID 176803499

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803499) has the molecular formula C21H22F4N8O and a molecular weight of 481.47 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803499
• Molecular Formula: C21H22F4N8O
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.20
• IUPAC Name: 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [2H]C([2H])([2H])Oc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
• InChI: InChI=1S/C21H22F4N8O/c1-31-7-6-16(21(24,25)11-31)26-20-27-19(34-2)18-13(5-8-32(18)29-20)12-3-4-14-15(9-12)33(30-28-14)10-17(22)23/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3,(H,26,29)/i2D3
• InChIKey: CFXBADKKSRNSAE-BMSJAHLVSA-N
• XLogP: 3.17
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803499) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is [2H]C([2H])([2H])Oc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is CFXBADKKSRNSAE-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H22F4N8O/c1-31-7-6-16(21(24,25)11-31)26-20-27-19(34-2)18-13(5-8-32(18)29-20)12-3-4-14-15(9-12)33(30-28-14)10-17(22)23/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3,(H,26,29)/i2D3.

What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 481.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).