ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate

C18H12F4N4O3 — CID 142411152

IUPACethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cncc(F)c2)c1=O
InChIInChI=1S/C18H12F4N4O3/c1-2-29-17(28)13-6-14(10-3-4-15(24-7-10)18(20,21)22)25-26(16(13)27)12-5-11(19)8-23-9-12/h3-9H,2H2,1H3
InChIKeyWWDYCUSYXMDNCF-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate

ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate (PubChem CID 142411152) has the molecular formula C18H12F4N4O3 and a molecular weight of 408.31 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
PubChem CID142411152
Molecular FormulaC18H12F4N4O3
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cncc(F)c2)c1=O
InChIInChI=1S/C18H12F4N4O3/c1-2-29-17(28)13-6-14(10-3-4-15(24-7-10)18(20,21)22)25-26(16(13)27)12-5-11(19)8-23-9-12/h3-9H,2H2,1H3
InChIKeyWWDYCUSYXMDNCF-UHFFFAOYSA-N
XLogP3.02
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate with MolForge

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Related Compounds

2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 148614049
2-(5-fluoro-3-pyridinyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 142410895
N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 153406704
2-(5-fluoro-3-pyridinyl)-N-(2-hydroxycyclopentyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 155351322
3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
CID 138634201
2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 138634234
6-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxopyridazine-4-carboxamide
CID 135303923
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
CID 155595128
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785607
ethane;5-(1-ethyl-5-methylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
CID 177229845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate (CID 142411152) is ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cncc(F)c2)c1=O.
What is the InChIKey of ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate?
The InChIKey is WWDYCUSYXMDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3/c1-2-29-17(28)13-6-14(10-3-4-15(24-7-10)18(20,21)22)25-26(16(13)27)12-5-11(19)8-23-9-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate?
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate has a molecular weight of 408.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate is sourced from PubChem (CID 142411152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).