5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H21F5N8O — CID 176803855

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803855) has the molecular formula C21H21F5N8O and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803855
• Molecular Formula: C21H21F5N8O
• Molecular Weight: 499.46 g/mol
• Exact Mass: 499.19
• IUPAC Name: 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [2H]C([2H])([2H])N1CCC(Nc2nc(OC)c3c(-c4ccc5nnn(CC(F)F)c5c4)c(F)cn3n2)C(F)(F)C1
• InChI: InChI=1S/C21H21F5N8O/c1-32-6-5-15(21(25,26)10-32)27-20-28-19(35-2)18-17(12(22)8-34(18)30-20)11-3-4-13-14(7-11)33(31-29-13)9-16(23)24/h3-4,7-8,15-16H,5-6,9-10H2,1-2H3,(H,27,30)/i1D3
• InChIKey: QODAPMZRENRDTJ-FIBGUPNXSA-N
• XLogP: 3.31
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	3.31
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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803855) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [2H]C([2H])([2H])N1CCC(Nc2nc(OC)c3c(-c4ccc5nnn(CC(F)F)c5c4)c(F)cn3n2)C(F)(F)C1.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is QODAPMZRENRDTJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21F5N8O/c1-32-6-5-15(21(25,26)10-32)27-20-28-19(35-2)18-17(12(22)8-34(18)30-20)11-3-4-13-14(7-11)33(31-29-13)9-16(23)24/h3-4,7-8,15-16H,5-6,9-10H2,1-2H3,(H,27,30)/i1D3.

What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 499.46 g/mol, XLogP of 3.31, 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-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).