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

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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).