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

C20H15ClF4N4O3S — CID 167197629

IUPAC3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cc(F)ccc3Cl)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H15ClF4N4O3S/c1-10-16(18(30)27-12-4-3-5-13(9-12)33(2,26)31)19(29-28-17(10)20(23,24)25)32-15-8-11(22)6-7-14(15)21/h3-9,26H,1-2H3,(H,27,30)
InChIKeyCUVMRRIXHFEOEV-UHFFFAOYSA-N
MW502.88 g/mol
LogP5.68
Rot. Bonds5

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

3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197629) has the molecular formula C20H15ClF4N4O3S and a molecular weight of 502.88 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167197629
Molecular FormulaC20H15ClF4N4O3S
Molecular Weight502.88 g/mol
Exact Mass502.05
IUPAC Name3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cc(F)ccc3Cl)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H15ClF4N4O3S/c1-10-16(18(30)27-12-4-3-5-13(9-12)33(2,26)31)19(29-28-17(10)20(23,24)25)32-15-8-11(22)6-7-14(15)21/h3-9,26H,1-2H3,(H,27,30)
InChIKeyCUVMRRIXHFEOEV-UHFFFAOYSA-N
XLogP5.68
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197640
3-(3-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198971
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-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199221
3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197781

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197629) is 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3cc(F)ccc3Cl)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is CUVMRRIXHFEOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O3S/c1-10-16(18(30)27-12-4-3-5-13(9-12)33(2,26)31)19(29-28-17(10)20(23,24)25)32-15-8-11(22)6-7-14(15)21/h3-9,26H,1-2H3,(H,27,30).
What are the key properties of 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 502.88 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).