3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H18F4N4O3S — CID 167198299

IUPAC3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)ccc1C
InChIInChI=1S/C21H18F4N4O3S/c1-11-4-6-14(9-17(11)33(3,26)31)27-19(30)15-10-18(21(23,24)25)28-29-20(15)32-16-7-5-13(22)8-12(16)2/h4-10,26H,1-3H3,(H,27,30)
InChIKeyWGLNQIOOLBCBIW-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.33
Rot. Bonds5

About 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198299) has the molecular formula C21H18F4N4O3S and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198299
Molecular FormulaC21H18F4N4O3S
Molecular Weight482.46 g/mol
Exact Mass482.10
IUPAC Name3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)ccc1C
InChIInChI=1S/C21H18F4N4O3S/c1-11-4-6-14(9-17(11)33(3,26)31)27-19(30)15-10-18(21(23,24)25)28-29-20(15)32-16-7-5-13(22)8-12(16)2/h4-10,26H,1-3H3,(H,27,30)
InChIKeyWGLNQIOOLBCBIW-UHFFFAOYSA-N
XLogP5.33
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
CID 167199275
methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
CID 170650031
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198299) is 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2C)ccc1C.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is WGLNQIOOLBCBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3S/c1-11-4-6-14(9-17(11)33(3,26)31)27-19(30)15-10-18(21(23,24)25)28-29-20(15)32-16-7-5-13(22)8-12(16)2/h4-10,26H,1-3H3,(H,27,30).
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 482.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).