2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate

C34H29BrF6N4O5 — CID 157084708

IUPAC2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1cccn2cc(-c3cccc(C(F)(F)F)c3)nc12.CCOC(=O)c1cccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2.C9H6BrF3O.C8H10N2O2/c1-2-24-16(23)13-7-4-8-22-10-14(21-15(13)22)11-5-3-6-12(9-11)17(18,19)20;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-2-12-8(11)6-4-3-5-10-7(6)9/h3-10H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3,(H2,9,10)
InChIKeyADYODWVFNNEBFA-UHFFFAOYSA-N
MW767.52 g/mol
LogP8.32
Rot. Bonds7

About 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate

2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 157084708) has the molecular formula C34H29BrF6N4O5 and a molecular weight of 767.52 g/mol. Its IUPAC name is 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Name2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID157084708
Molecular FormulaC34H29BrF6N4O5
Molecular Weight767.52 g/mol
Exact Mass766.12
IUPAC Name2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1cccn2cc(-c3cccc(C(F)(F)F)c3)nc12.CCOC(=O)c1cccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2.C9H6BrF3O.C8H10N2O2/c1-2-24-16(23)13-7-4-8-22-10-14(21-15(13)22)11-5-3-6-12(9-11)17(18,19)20;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-2-12-8(11)6-4-3-5-10-7(6)9/h3-10H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3,(H2,9,10)
InChIKeyADYODWVFNNEBFA-UHFFFAOYSA-N
XLogP8.32
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.52
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-benzyl-2-propylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359030
Methyl 2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299407
Methyl 2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299415
Ethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-a]pyridine-8-carboxylate
CID 56644615
Ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 56645853
2-[4-(1-Amino-cyclobutyl)-phenyl]-3-phenyl-imidazo[1,2-a]pyridine-8-carboxylic acid methyl ester
CID 66668165
Ethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 68082589
Methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 89705929
Methyl 3-benzyl-2-cyclohexylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359031
Methyl 2-cyclohexyl-3-[(4-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359035
Methyl 3-(cyclohexylmethyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359376
Methyl 3-benzyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate (CID 157084708) is 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)c1cccn2cc(-c3cccc(C(F)(F)F)c3)nc12.CCOC(=O)c1cccnc1N.O=C(CBr)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is ADYODWVFNNEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2.C9H6BrF3O.C8H10N2O2/c1-2-24-16(23)13-7-4-8-22-10-14(21-15(13)22)11-5-3-6-12(9-11)17(18,19)20;10-5-8(14)6-2-1-3-7(4-6)9(11,12)13;1-2-12-8(11)6-4-3-5-10-7(6)9/h3-10H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3,(H2,9,10).
What are the key properties of 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 767.52 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 157084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).