1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one

C17H23BrF3N3O2Si — CID 146787233

IUPAC1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one
SMILESC[Si](C)(C)CCOCn1cc(C(=O)CCCC(F)(F)F)c2nc(Br)cnc21
InChIInChI=1S/C17H23BrF3N3O2Si/c1-27(2,3)8-7-26-11-24-10-12(13(25)5-4-6-17(19,20)21)15-16(24)22-9-14(18)23-15/h9-10H,4-8,11H2,1-3H3
InChIKeyRVCPHCJHLRYSBL-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.42
Rot. Bonds9

About 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one

1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one (PubChem CID 146787233) has the molecular formula C17H23BrF3N3O2Si and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one
PubChem CID146787233
Molecular FormulaC17H23BrF3N3O2Si
Molecular Weight466.37 g/mol
Exact Mass465.07
IUPAC Name1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one
SMILESC[Si](C)(C)CCOCn1cc(C(=O)CCCC(F)(F)F)c2nc(Br)cnc21
InChIInChI=1S/C17H23BrF3N3O2Si/c1-27(2,3)8-7-26-11-24-10-12(13(25)5-4-6-17(19,20)21)15-16(24)22-9-14(18)23-15/h9-10H,4-8,11H2,1-3H3
InChIKeyRVCPHCJHLRYSBL-UHFFFAOYSA-N
XLogP5.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Bromo-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 143853738
2-bromo-N-(3,3,3-trifluoropropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 145758077
1-(2-bromo-5-((2-(trimethylsilyl)ethoxy)methyl)-5H-pyrrolo[2,3-b]pyrazine-7-yl)-2,2-dimethylpropane-1-one
CID 57829221
2,2-Dimethyl-1-[2-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 57829223
2-Cyclopropyl-5-((2-(trimethylsilyl)ethoxy)methyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 57829580
[2-bromo-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methyl-cyclohexyl)-methanone
CID 57829583
2,2-Dimethyl-1-[2-(2-methylimidazol-1-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 57829584
2-bromo-5-((2-(trimethylsilyl)ethoxy)methyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 57829612
1-[2-(2-Bromocyclopenten-1-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829620
[2-Bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone
CID 57829645
1-[2-Imidazol-1-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829647
2,2-Dimethyl-1-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenten-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 57829678

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one (CID 146787233) is 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one is C[Si](C)(C)CCOCn1cc(C(=O)CCCC(F)(F)F)c2nc(Br)cnc21.
What is the InChIKey of 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one?
The InChIKey is RVCPHCJHLRYSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3N3O2Si/c1-27(2,3)8-7-26-11-24-10-12(13(25)5-4-6-17(19,20)21)15-16(24)22-9-14(18)23-15/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one?
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one has a molecular weight of 466.37 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 146787233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).