ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate

C21H18F6N6O6 — CID 163752253

IUPACethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(C(F)(F)F)nc2c1=O.CCOC(=O)c1cnn2cc(C(F)(F)F)nc2c1OC
InChIInChI=1S/C11H10F3N3O3.C10H8F3N3O3/c1-3-20-10(18)6-4-15-17-5-7(11(12,13)14)16-9(17)8(6)19-2;1-2-19-9(18)5-3-14-16-4-6(10(11,12)13)15-8(16)7(5)17/h4-5H,3H2,1-2H3;3-4,14H,2H2,1H3
InChIKeyRQVHPZAONLKETI-UHFFFAOYSA-N
MW564.40 g/mol
LogP3.15
Rot. Bonds5

About ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate

ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate (PubChem CID 163752253) has the molecular formula C21H18F6N6O6 and a molecular weight of 564.40 g/mol. Its IUPAC name is ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate
PubChem CID163752253
Molecular FormulaC21H18F6N6O6
Molecular Weight564.40 g/mol
Exact Mass564.12
IUPAC Nameethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(C(F)(F)F)nc2c1=O.CCOC(=O)c1cnn2cc(C(F)(F)F)nc2c1OC
InChIInChI=1S/C11H10F3N3O3.C10H8F3N3O3/c1-3-20-10(18)6-4-15-17-5-7(11(12,13)14)16-9(17)8(6)19-2;1-2-19-9(18)5-3-14-16-4-6(10(11,12)13)15-8(16)7(5)17/h4-5H,3H2,1-2H3;3-4,14H,2H2,1H3
InChIKeyRQVHPZAONLKETI-UHFFFAOYSA-N
XLogP3.15
TPSA142.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494493
ethyl 8-bromo-2-(3,5-dichlorophenyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 163938511
ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494484
ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325
ethyl 8-tert-butyl-2-methylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494483
ethyl 2-methyl-8-prop-1-en-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494475
ethyl 3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 134681879
ethyl 8-chloro-2-methylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494367
ethyl 7-methyl-5H-imidazo[1,2-b]pyrazole-2-carboxylate
CID 82590214
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-methyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135692708

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate (CID 163752253) is ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate is CCOC(=O)c1c[nH]n2cc(C(F)(F)F)nc2c1=O.CCOC(=O)c1cnn2cc(C(F)(F)F)nc2c1OC.
What is the InChIKey of ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is RQVHPZAONLKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3.C10H8F3N3O3/c1-3-20-10(18)6-4-15-17-5-7(11(12,13)14)16-9(17)8(6)19-2;1-2-19-9(18)5-3-14-16-4-6(10(11,12)13)15-8(16)7(5)17/h4-5H,3H2,1-2H3;3-4,14H,2H2,1H3.
What are the key properties of ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 564.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 163752253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).