3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H15F5N4O3S — CID 167198078

IUPAC3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cccc(F)c3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H15F5N4O3S/c1-10-15(18(30)27-11-5-3-6-12(9-11)33(2,26)31)19(29-28-17(10)20(23,24)25)32-14-8-4-7-13(21)16(14)22/h3-9,26H,1-2H3,(H,27,30)
InChIKeyLTCMWBOMWFAESE-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.16
Rot. Bonds5

About 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198078) has the molecular formula C20H15F5N4O3S and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198078
Molecular FormulaC20H15F5N4O3S
Molecular Weight486.42 g/mol
Exact Mass486.08
IUPAC Name3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cccc(F)c3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H15F5N4O3S/c1-10-15(18(30)27-11-5-3-6-12(9-11)33(2,26)31)19(29-28-17(10)20(23,24)25)32-14-8-4-7-13(21)16(14)22/h3-9,26H,1-2H3,(H,27,30)
InChIKeyLTCMWBOMWFAESE-UHFFFAOYSA-N
XLogP5.16
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(3-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198971
3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197640
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198094
3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197781
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198078) is 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cccc(F)c3F)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is LTCMWBOMWFAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O3S/c1-10-15(18(30)27-11-5-3-6-12(9-11)33(2,26)31)19(29-28-17(10)20(23,24)25)32-14-8-4-7-13(21)16(14)22/h3-9,26H,1-2H3,(H,27,30).
What are the key properties of 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).