methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate

C29H18BrF5N6O4 — CID 158499827

IUPACmethyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(-c3ccc(F)cc3)cc(Br)c2n1.COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C15H9F4N3O2.C14H9BrFN3O2/c1-24-14(23)12-7-22-13(20-12)10(15(17,18)19)6-11(21-22)8-2-4-9(16)5-3-8;1-21-14(20)12-7-19-13(17-12)10(15)6-11(18-19)8-2-4-9(16)5-3-8/h2-7H,1H3;2-7H,1H3
InChIKeyHJTGNMAOMOOIHY-UHFFFAOYSA-N
MW689.40 g/mol
LogP6.43
Rot. Bonds4

About methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate

methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 158499827) has the molecular formula C29H18BrF5N6O4 and a molecular weight of 689.40 g/mol. Its IUPAC name is methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID158499827
Molecular FormulaC29H18BrF5N6O4
Molecular Weight689.40 g/mol
Exact Mass688.05
IUPAC Namemethyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(-c3ccc(F)cc3)cc(Br)c2n1.COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C15H9F4N3O2.C14H9BrFN3O2/c1-24-14(23)12-7-22-13(20-12)10(15(17,18)19)6-11(21-22)8-2-4-9(16)5-3-8;1-21-14(20)12-7-19-13(17-12)10(15)6-11(18-19)8-2-4-9(16)5-3-8/h2-7H,1H3;2-7H,1H3
InChIKeyHJTGNMAOMOOIHY-UHFFFAOYSA-N
XLogP6.43
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.40
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate with MolForge

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Related Compounds

US9884868, Example 274C''
CID 122510556
6-[2-(6-Fluoro-Pyridin-2-Yl)-Imidazol-1-Ylmethyl]-7-Propyl-Imidazo[1,2-B]Pyridazine-2-Carboxylic Acid Ethyl Ester
CID 11373183
methyl 6-[3-(4-fluorophenyl)-1-trityl-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 22031193
Ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 22031220
Ethyl 6-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)imidazo[1,2-a]pyridine-2-carboxylate
CID 23158266
ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 56941598
ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 56941737
Methyl 6-((6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)difluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate
CID 59233216
ethyl 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684282
ethyl 6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684545
ethyl 6-[(2S,4R)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684595
Ethyl 6-[2-(3-fluorophenyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684898

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate (CID 158499827) is methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate is COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(Br)c2n1.COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.
What is the InChIKey of methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is HJTGNMAOMOOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O2.C14H9BrFN3O2/c1-24-14(23)12-7-22-13(20-12)10(15(17,18)19)6-11(21-22)8-2-4-9(16)5-3-8;1-21-14(20)12-7-19-13(17-12)10(15)6-11(18-19)8-2-4-9(16)5-3-8/h2-7H,1H3;2-7H,1H3.
What are the key properties of methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate?
methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 689.40 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;methyl 6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 158499827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).