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

C20H21FN6O2 — CID 58494454

IUPAC2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H21FN6O2/c1-13-12-17(25-24-13)22-19-16-4-3-9-27(16)26-20(23-19)18(29-11-10-28-2)14-5-7-15(21)8-6-14/h3-9,12,18H,10-11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyVIKSIDKFTNLKTF-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.40
Rot. Bonds8

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

2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494454) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58494454
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H21FN6O2/c1-13-12-17(25-24-13)22-19-16-4-3-9-27(16)26-20(23-19)18(29-11-10-28-2)14-5-7-15(21)8-6-14/h3-9,12,18H,10-11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyVIKSIDKFTNLKTF-UHFFFAOYSA-N
XLogP3.40
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.40
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-[(4-fluorophenyl)-(2-methoxyethoxy)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)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494454) is 2-[(4-fluorophenyl)-(2-methoxyethoxy)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)-(2-methoxyethoxy)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)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COCCOC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1.
What is the InChIKey of 2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VIKSIDKFTNLKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-13-12-17(25-24-13)22-19-16-4-3-9-27(16)26-20(23-19)18(29-11-10-28-2)14-5-7-15(21)8-6-14/h3-9,12,18H,10-11H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 396.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(2-methoxyethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).