2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate

C40H28BrF6N9O5 — CID 160941782

IUPAC2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1nccn2cc(-c3ccc(F)cc3F)nc12.COC(=O)c1nccnc1N.Fc1ccc(-c2cn3ccncc3n2)c(F)c1.O=C(CBr)c1ccc(F)cc1F
InChIInChI=1S/C14H9F2N3O2.C12H7F2N3.C8H5BrF2O.C6H7N3O2/c1-21-14(20)12-13-18-11(7-19(13)5-4-17-12)9-3-2-8(15)6-10(9)16;13-8-1-2-9(10(14)5-8)11-7-17-4-3-15-6-12(17)16-11;9-4-8(12)6-2-1-5(10)3-7(6)11;1-11-6(10)4-5(7)9-3-2-8-4/h2-7H,1H3;1-7H;1-3H,4H2;2-3H,1H3,(H2,7,9)
InChIKeySUPIROJNBXWCPN-UHFFFAOYSA-N
MW908.61 g/mol
LogP7.52
Rot. Bonds6

About 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate

2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate (PubChem CID 160941782) has the molecular formula C40H28BrF6N9O5 and a molecular weight of 908.61 g/mol. Its IUPAC name is 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Name2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate
PubChem CID160941782
Molecular FormulaC40H28BrF6N9O5
Molecular Weight908.61 g/mol
Exact Mass907.13
IUPAC Name2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1nccn2cc(-c3ccc(F)cc3F)nc12.COC(=O)c1nccnc1N.Fc1ccc(-c2cn3ccncc3n2)c(F)c1.O=C(CBr)c1ccc(F)cc1F
InChIInChI=1S/C14H9F2N3O2.C12H7F2N3.C8H5BrF2O.C6H7N3O2/c1-21-14(20)12-13-18-11(7-19(13)5-4-17-12)9-3-2-8(15)6-10(9)16;13-8-1-2-9(10(14)5-8)11-7-17-4-3-15-6-12(17)16-11;9-4-8(12)6-2-1-5(10)3-7(6)11;1-11-6(10)4-5(7)9-3-2-8-4/h2-7H,1H3;1-7H;1-3H,4H2;2-3H,1H3,(H2,7,9)
InChIKeySUPIROJNBXWCPN-UHFFFAOYSA-N
XLogP7.52
TPSA181.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.61
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate with MolForge

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Related Compounds

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CID 139095417
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
N-[2-(Ethyloxycarbonyl)imidazo[1,2-a]pyrid-6-yl]-5-fluoro-1-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
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CID 141245362
2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone;ethyl 2-aminopyridine-3-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
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Ethyl 7-ethyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 7-ethyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 157510002
Methyl 2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylate;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-8-carboxylic acid
CID 157832539
Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 158303914
Azane;8-(3-bromophenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyrazine-6-carboxamide;methyl 8-(3-bromophenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 158360752
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
sodium;2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 3-bromo-2-oxopropanoate;ethyl imidazo[1,2-a]pyridine-2-carboxylate;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]imidazo[1,2-a]pyridine-2-carboxamide;imidazo[1,2-a]pyridine-2-carboxylic acid;pyridin-2-amine;hydroxide;hydrochloride
CID 161533573

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate (CID 160941782) is 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate is COC(=O)c1nccn2cc(-c3ccc(F)cc3F)nc12.COC(=O)c1nccnc1N.Fc1ccc(-c2cn3ccncc3n2)c(F)c1.O=C(CBr)c1ccc(F)cc1F.
What is the InChIKey of 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is SUPIROJNBXWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2.C12H7F2N3.C8H5BrF2O.C6H7N3O2/c1-21-14(20)12-13-18-11(7-19(13)5-4-17-12)9-3-2-8(15)6-10(9)16;13-8-1-2-9(10(14)5-8)11-7-17-4-3-15-6-12(17)16-11;9-4-8(12)6-2-1-5(10)3-7(6)11;1-11-6(10)4-5(7)9-3-2-8-4/h2-7H,1H3;1-7H;1-3H,4H2;2-3H,1H3,(H2,7,9).
What are the key properties of 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate?
2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 908.61 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-difluorophenyl)ethanone;2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine;methyl 3-aminopyrazine-2-carboxylate;methyl 2-(2,4-difluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 160941782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).