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

C21H23FN6O2 — CID 45107851

IUPAC2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCOCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H23FN6O2/c1-3-29-11-12-30-19(15-6-8-16(22)9-7-15)21-24-20(17-5-4-10-28(17)27-21)23-18-13-14(2)25-26-18/h4-10,13,19H,3,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyULNYOWJDHNHZFH-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.79
Rot. Bonds9

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

2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45107851) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45107851
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCOCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H23FN6O2/c1-3-29-11-12-30-19(15-6-8-16(22)9-7-15)21-24-20(17-5-4-10-28(17)27-21)23-18-13-14(2)25-26-18/h4-10,13,19H,3,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyULNYOWJDHNHZFH-UHFFFAOYSA-N
XLogP3.79
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45107851) is 2-[2-ethoxyethoxy-(4-fluorophenyl)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-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCOCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1.
What is the InChIKey of 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ULNYOWJDHNHZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-3-29-11-12-30-19(15-6-8-16(22)9-7-15)21-24-20(17-5-4-10-28(17)27-21)23-18-13-14(2)25-26-18/h4-10,13,19H,3,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 410.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45107851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).