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

C14H10BrFN4O — CID 141191629

IUPAC1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone
SMILESNc1ncnn2c(C(=O)CBr)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C14H10BrFN4O/c15-6-12(21)11-5-10(8-2-1-3-9(16)4-8)13-14(17)18-7-19-20(11)13/h1-5,7H,6H2,(H2,17,18,19)
InChIKeyREKZBXALKNJEGS-UHFFFAOYSA-N
MW349.16 g/mol
LogP2.70
Rot. Bonds3

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

1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone (PubChem CID 141191629) has the molecular formula C14H10BrFN4O and a molecular weight of 349.16 g/mol. Its IUPAC name is 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone
PubChem CID141191629
Molecular FormulaC14H10BrFN4O
Molecular Weight349.16 g/mol
Exact Mass348.00
IUPAC Name1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone
SMILESNc1ncnn2c(C(=O)CBr)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C14H10BrFN4O/c15-6-12(21)11-5-10(8-2-1-3-9(16)4-8)13-14(17)18-7-19-20(11)13/h1-5,7H,6H2,(H2,17,18,19)
InChIKeyREKZBXALKNJEGS-UHFFFAOYSA-N
XLogP2.70
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone?
The IUPAC name of 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone (CID 141191629) is 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone.
What is the SMILES notation for 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone?
The canonical SMILES for 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone is Nc1ncnn2c(C(=O)CBr)cc(-c3cccc(F)c3)c12.
What is the InChIKey of 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone?
The InChIKey is REKZBXALKNJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O/c15-6-12(21)11-5-10(8-2-1-3-9(16)4-8)13-14(17)18-7-19-20(11)13/h1-5,7H,6H2,(H2,17,18,19).
What are the key properties of 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone?
1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone has a molecular weight of 349.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-bromoethanone is sourced from PubChem (CID 141191629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).