2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate

C30H23BrF6N6O5 — CID 158582710

IUPAC2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1nccn2cc(-c3cccc(C(F)(F)F)c3)nc12.COC(=O)c1nccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2.C9H6BrF3O.C6H7N3O2/c1-23-14(22)12-13-20-11(8-21(13)6-5-19-12)9-3-2-4-10(7-9)15(16,17)18;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-11-6(10)4-5(7)9-3-2-8-4/h2-8H,1H3;1-4H,5H2;2-3H,1H3,(H2,7,9)
InChIKeyHTLIXJDCHMVYMP-UHFFFAOYSA-N
MW741.44 g/mol
LogP6.33
Rot. Bonds5

About 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate

2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate (PubChem CID 158582710) has the molecular formula C30H23BrF6N6O5 and a molecular weight of 741.44 g/mol. Its IUPAC name is 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Name2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate
PubChem CID158582710
Molecular FormulaC30H23BrF6N6O5
Molecular Weight741.44 g/mol
Exact Mass740.08
IUPAC Name2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1nccn2cc(-c3cccc(C(F)(F)F)c3)nc12.COC(=O)c1nccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2.C9H6BrF3O.C6H7N3O2/c1-23-14(22)12-13-20-11(8-21(13)6-5-19-12)9-3-2-4-10(7-9)15(16,17)18;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-11-6(10)4-5(7)9-3-2-8-4/h2-8H,1H3;1-4H,5H2;2-3H,1H3,(H2,7,9)
InChIKeyHTLIXJDCHMVYMP-UHFFFAOYSA-N
XLogP6.33
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.44
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-({[4'-(trifluoromethyl) [1,1'-biphenyl]-4-yl]carbonyl}-amino)imidazo[1,2-a]pyridine-2-carboxylate
CID 23120543
US9718828, Example, 312
CID 71222806
US11673894, Ex. No. 11
CID 139508836
Methyl 3-methyl-6-({[4'-(trifluoromethyl) [1,1'-biphenyl]-4-yl]-carbonyl}amino)-imidazo[1,2-a]pyridine-2-carboxylate
CID 23120581
Methyl 2-(3-(trifluoromethyl)phenyl)imidazo[1,2-a]pyrazine-8-carboxylate
CID 58208473
N-[2-(Ethyloxycarbonyl)imidazo[1,2-a]pyrid-7-yl]-5-trifluoromethyl-1-[(3-fluoro-phenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66863391
7-Bromomethyl-3-(4-fluoro-phenyl)-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
CID 67036441
Ethyl 5-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate
CID 67268063
Methyl 8-amino-1-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-3-methylimidazo[1,5-a]pyrazine-5-carboxylate
CID 71235513
Methyl 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 90095985
methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate
CID 118567022
Ethyl 6-(6'-(trifluoromethyl)-[2,2'-bipyridin]-3-yl)imidazo[1,2-a]pyridine-2-carboxylate
CID 122478431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate (CID 158582710) is 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate is COC(=O)c1nccn2cc(-c3cccc(C(F)(F)F)c3)nc12.COC(=O)c1nccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is HTLIXJDCHMVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2.C9H6BrF3O.C6H7N3O2/c1-23-14(22)12-13-20-11(8-21(13)6-5-19-12)9-3-2-4-10(7-9)15(16,17)18;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-11-6(10)4-5(7)9-3-2-8-4/h2-8H,1H3;1-4H,5H2;2-3H,1H3,(H2,7,9).
What are the key properties of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate?
2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 741.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;methyl 3-aminopyrazine-2-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 158582710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).