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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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