2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H26F3N7O2 — CID 58494441

About 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494441) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 58494441
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(OCCCN4CCOCC4)cc23)n[nH]1
• InChI: InChI=1S/C24H26F3N7O2/c1-16-13-21(31-30-16)28-22-20-14-19(36-10-2-7-33-8-11-35-12-9-33)15-34(20)32-23(29-22)24(26,27)17-3-5-18(25)6-4-17/h3-6,13-15H,2,7-12H2,1H3,(H2,28,29,30,31,32)
• InChIKey: PKLHNPHCVOCYAW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 92.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494441) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(OCCCN4CCOCC4)cc23)n[nH]1.

What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is PKLHNPHCVOCYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-16-13-21(31-30-16)28-22-20-14-19(36-10-2-7-33-8-11-35-12-9-33)15-34(20)32-23(29-22)24(26,27)17-3-5-18(25)6-4-17/h3-6,13-15H,2,7-12H2,1H3,(H2,28,29,30,31,32).

What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 501.51 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).