4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H34FN7 — CID 177156225

About 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156225) has the molecular formula C25H34FN7 and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 177156225
• Molecular Formula: C25H34FN7
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.29
• IUPAC Name: 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C)CC4F)nc(CC(C)(C)C)c23)cc1C
• InChI: InChI=1S/C25H34FN7/c1-16-13-17(7-8-20(16)30-27-5)18-9-12-33-23(18)22(14-25(2,3)4)29-24(31-33)28-21-10-11-32(6)15-19(21)26/h7-9,12-13,19,21H,10-11,14-15H2,1-6H3,(H,28,31)/b30-27+
• InChIKey: KCDAOSHDZZNYAJ-KDJFERLWSA-N
• XLogP: 5.46
• TPSA: 70.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156225) is 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C)CC4F)nc(CC(C)(C)C)c23)cc1C.

What is the InChIKey of 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is KCDAOSHDZZNYAJ-KDJFERLWSA-N. The full InChI is InChI=1S/C25H34FN7/c1-16-13-17(7-8-20(16)30-27-5)18-9-12-33-23(18)22(14-25(2,3)4)29-24(31-33)28-21-10-11-32(6)15-19(21)26/h7-9,12-13,19,21H,10-11,14-15H2,1-6H3,(H,28,31)/b30-27+.

What are the key properties of 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 451.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).