N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H24F4N8O3S — CID 176803681

About N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803681) has the molecular formula C22H24F4N8O3S and a molecular weight of 556.55 g/mol. Its IUPAC name is N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803681
• Molecular Formula: C22H24F4N8O3S
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.16
• IUPAC Name: N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2ccc(-c3ccc4nnn(CCC(F)F)c4c3)c12
• InChI: InChI=1S/C22H24F4N8O3S/c1-37-20-19-14(13-3-4-15-16(11-13)33(31-29-15)10-7-18(23)24)5-9-34(19)30-21(28-20)27-17-6-8-32(38(2,35)36)12-22(17,25)26/h3-5,9,11,17-18H,6-8,10,12H2,1-2H3,(H,27,30)
• InChIKey: UAXJHHGOSUJWDB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803681) is N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2ccc(-c3ccc4nnn(CCC(F)F)c4c3)c12.

What is the InChIKey of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is UAXJHHGOSUJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N8O3S/c1-37-20-19-14(13-3-4-15-16(11-13)33(31-29-15)10-7-18(23)24)5-9-34(19)30-21(28-20)27-17-6-8-32(38(2,35)36)12-22(17,25)26/h3-5,9,11,17-18H,6-8,10,12H2,1-2H3,(H,27,30).

What are the key properties of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 556.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).