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

C23H26F2N8O — CID 170642794

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

4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile (PubChem CID 170642794) has the molecular formula C23H26F2N8O and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile
• PubChem CID: 170642794
• Molecular Formula: C23H26F2N8O
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.22
• IUPAC Name: 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile
• SMILES: [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(C#N)CC4)nc(OC)c23)cc1NCC(F)F
• InChI: InChI=1S/C23H26F2N8O/c1-23(13-26)8-5-15(6-9-23)29-22-30-21(34-2)20-16(7-10-33(20)32-22)14-3-4-17(31-27)18(11-14)28-12-19(24)25/h3-4,7,10-11,15,19,27-28H,5-6,8-9,12H2,1-2H3,(H,29,32)/b31-27+
• InChIKey: UFTVREVCWQDTAK-TVKQRKNISA-N
• XLogP: 5.63
• TPSA: 123.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile?

The IUPAC name of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile (CID 170642794) is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile.

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

The canonical SMILES for 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(C#N)CC4)nc(OC)c23)cc1NCC(F)F.

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

The InChIKey is UFTVREVCWQDTAK-TVKQRKNISA-N. The full InChI is InChI=1S/C23H26F2N8O/c1-23(13-26)8-5-15(6-9-23)29-22-30-21(34-2)20-16(7-10-33(20)32-22)14-3-4-17(31-27)18(11-14)28-12-19(24)25/h3-4,7,10-11,15,19,27-28H,5-6,8-9,12H2,1-2H3,(H,29,32)/b31-27+.

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

4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile has a molecular weight of 468.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 170642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).