4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane

C22H20F5N3O3S — CID 171071780

IUPAC4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane
SMILESCC.COc1c(Oc2cc(C(F)(F)F)nnc2C(=O)Nc2cccc(SC)c2)ccc(F)c1F
InChIInChI=1S/C20H14F5N3O3S.C2H6/c1-30-18-13(7-6-12(21)16(18)22)31-14-9-15(20(23,24)25)27-28-17(14)19(29)26-10-4-3-5-11(8-10)32-2;1-2/h3-9H,1-2H3,(H,26,29);1-2H3
InChIKeyVRDHILZPZAVTLM-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.57
Rot. Bonds6

About 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane

4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane (PubChem CID 171071780) has the molecular formula C22H20F5N3O3S and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane.

Molecular Properties

Compound Name4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane
PubChem CID171071780
Molecular FormulaC22H20F5N3O3S
Molecular Weight501.48 g/mol
Exact Mass501.11
IUPAC Name4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane
SMILESCC.COc1c(Oc2cc(C(F)(F)F)nnc2C(=O)Nc2cccc(SC)c2)ccc(F)c1F
InChIInChI=1S/C20H14F5N3O3S.C2H6/c1-30-18-13(7-6-12(21)16(18)22)31-14-9-15(20(23,24)25)27-28-17(14)19(29)26-10-4-3-5-11(8-10)32-2;1-2/h3-9H,1-2H3,(H,26,29);1-2H3
InChIKeyVRDHILZPZAVTLM-UHFFFAOYSA-N
XLogP6.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane with MolForge

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Related Compounds

3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
methyl 4-(3,4-difluoro-2-methoxyphenoxy)-6-methylpyridazine-3-carboxylate
CID 171072149
5-bromo-N-(3-carbamoylphenyl)-2-(3,4-difluoro-2-methoxyphenoxy)pyridine-3-carboxamide
CID 167198230
3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 112778206
4-[[6-(3,4-difluoro-2-methoxyphenoxy)-4-methoxy-2-(methylamino)-3-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-2-carboxamide
CID 154644850
3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198003
3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197628
N-(3-acetyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249630

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane?
The IUPAC name of 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane (CID 171071780) is 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane.
What is the SMILES notation for 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane?
The canonical SMILES for 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane is CC.COc1c(Oc2cc(C(F)(F)F)nnc2C(=O)Nc2cccc(SC)c2)ccc(F)c1F.
What is the InChIKey of 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane?
The InChIKey is VRDHILZPZAVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O3S.C2H6/c1-30-18-13(7-6-12(21)16(18)22)31-14-9-15(20(23,24)25)27-28-17(14)19(29)26-10-4-3-5-11(8-10)32-2;1-2/h3-9H,1-2H3,(H,26,29);1-2H3.
What are the key properties of 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane?
4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane has a molecular weight of 501.48 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane is sourced from PubChem (CID 171071780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).