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

C24H28FN7O — CID 45101371

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

2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45101371) has the molecular formula C24H28FN7O and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 45101371
• Molecular Formula: C24H28FN7O
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1cc(Nc2nc(C(OCCCN3CCCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C24H28FN7O/c1-17-16-21(29-28-17)26-23-20-6-4-14-32(20)30-24(27-23)22(18-7-9-19(25)10-8-18)33-15-5-13-31-11-2-3-12-31/h4,6-10,14,16,22H,2-3,5,11-13,15H2,1H3,(H2,26,27,28,29,30)
• InChIKey: XMFHXLLLYOFIOB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 83.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45101371) is 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

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

The canonical SMILES for 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCCCN3CCCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.

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

The InChIKey is XMFHXLLLYOFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-17-16-21(29-28-17)26-23-20-6-4-14-32(20)30-24(27-23)22(18-7-9-19(25)10-8-18)33-15-5-13-31-11-2-3-12-31/h4,6-10,14,16,22H,2-3,5,11-13,15H2,1H3,(H2,26,27,28,29,30).

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

2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 449.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45101371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).