3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H15F4N3O3S — CID 167197863

IUPAC3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C20H15F4N3O3S/c1-29-16-8-11(21)6-7-15(16)30-19-14(10-17(26-27-19)20(22,23)24)18(28)25-12-4-3-5-13(9-12)31-2/h3-10H,1-2H3,(H,25,28)
InChIKeySGMLHFORXJPJJT-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.41
Rot. Bonds6

About 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197863) has the molecular formula C20H15F4N3O3S and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167197863
Molecular FormulaC20H15F4N3O3S
Molecular Weight453.42 g/mol
Exact Mass453.08
IUPAC Name3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C20H15F4N3O3S/c1-29-16-8-11(21)6-7-15(16)30-19-14(10-17(26-27-19)20(22,23)24)18(28)25-12-4-3-5-13(9-12)31-2/h3-10H,1-2H3,(H,25,28)
InChIKeySGMLHFORXJPJJT-UHFFFAOYSA-N
XLogP5.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide
CID 167198289
3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
CID 167199275
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane
CID 171071780

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197863) is 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(SC)c1.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is SGMLHFORXJPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3S/c1-29-16-8-11(21)6-7-15(16)30-19-14(10-17(26-27-19)20(22,23)24)18(28)25-12-4-3-5-13(9-12)31-2/h3-10H,1-2H3,(H,25,28).
What are the key properties of 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).