3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol

C20H23F2N7O2 — CID 170657432

About 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol

3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol (PubChem CID 170657432) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
• PubChem CID: 170657432
• Molecular Formula: C20H23F2N7O2
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.19
• IUPAC Name: 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
• SMILES: [H]/N=N/c1ccc(-c2ccn3nc(NC4CC(C)(O)C4)nc(OC)c23)cc1NCC(F)F
• InChI: InChI=1S/C20H23F2N7O2/c1-20(30)8-12(9-20)25-19-26-18(31-2)17-13(5-6-29(17)28-19)11-3-4-14(27-23)15(7-11)24-10-16(21)22/h3-7,12,16,23-24,30H,8-10H2,1-2H3,(H,25,28)/b27-23+
• InChIKey: FMOYHVAFZZKAKB-SLEBQGDGSA-N
• XLogP: 4.07
• TPSA: 119.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol (CID 170657432) is 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol is [H]/N=N/c1ccc(-c2ccn3nc(NC4CC(C)(O)C4)nc(OC)c23)cc1NCC(F)F.

What is the InChIKey of 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol?

The InChIKey is FMOYHVAFZZKAKB-SLEBQGDGSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-20(30)8-12(9-20)25-19-26-18(31-2)17-13(5-6-29(17)28-19)11-3-4-14(27-23)15(7-11)24-10-16(21)22/h3-7,12,16,23-24,30H,8-10H2,1-2H3,(H,25,28)/b27-23+.

What are the key properties of 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol?

3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol has a molecular weight of 431.45 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 170657432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).