1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone

C19H22FN7O — CID 59231992

IUPAC1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(-c3ccc(N)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C19H22FN7O/c1-12(28)26-6-4-25(5-7-26)10-14-9-15(13-2-3-17(21)16(20)8-13)18-19(22)23-11-24-27(14)18/h2-3,8-9,11H,4-7,10,21H2,1H3,(H2,22,23,24)
InChIKeyZHJYKZZZYGDSMB-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.36
Rot. Bonds3

About 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 59231992) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
PubChem CID59231992
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(-c3ccc(N)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C19H22FN7O/c1-12(28)26-6-4-25(5-7-26)10-14-9-15(13-2-3-17(21)16(20)8-13)18-19(22)23-11-24-27(14)18/h2-3,8-9,11H,4-7,10,21H2,1H3,(H2,22,23,24)
InChIKeyZHJYKZZZYGDSMB-UHFFFAOYSA-N
XLogP1.36
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone (CID 59231992) is 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(-c3ccc(N)c(F)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is ZHJYKZZZYGDSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-12(28)26-6-4-25(5-7-26)10-14-9-15(13-2-3-17(21)16(20)8-13)18-19(22)23-11-24-27(14)18/h2-3,8-9,11H,4-7,10,21H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 383.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).