7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H25F5N8O2 — CID 176803684

About 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803684) has the molecular formula C24H25F5N8O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803684
• Molecular Formula: C24H25F5N8O2
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.20
• IUPAC Name: 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N)nn2c([C@H]3CCN(C4COC4)CC3(F)F)c(F)c(-c3ccc4nnn([C@H](C)C(F)F)c4c3)c12
• InChI: InChI=1S/C24H25F5N8O2/c1-11(21(26)27)36-16-7-12(3-4-15(16)32-34-36)17-18(25)19(37-20(17)22(38-2)31-23(30)33-37)14-5-6-35(10-24(14,28)29)13-8-39-9-13/h3-4,7,11,13-14,21H,5-6,8-10H2,1-2H3,(H2,30,33)/t11-,14-/m1/s1
• InChIKey: WSKZYRZPYZDCRG-BXUZGUMPSA-N
• XLogP: 3.52
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803684) is 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N)nn2c([C@H]3CCN(C4COC4)CC3(F)F)c(F)c(-c3ccc4nnn([C@H](C)C(F)F)c4c3)c12.

What is the InChIKey of 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is WSKZYRZPYZDCRG-BXUZGUMPSA-N. The full InChI is InChI=1S/C24H25F5N8O2/c1-11(21(26)27)36-16-7-12(3-4-15(16)32-34-36)17-18(25)19(37-20(17)22(38-2)31-23(30)33-37)14-5-6-35(10-24(14,28)29)13-8-39-9-13/h3-4,7,11,13-14,21H,5-6,8-10H2,1-2H3,(H2,30,33)/t11-,14-/m1/s1.

What are the key properties of 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 552.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).