3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H14ClF4N3O4S — CID 170556611

IUPAC3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H14ClF4N3O4S/c1-2-33(30,31)13-5-3-4-12(9-13)26-18(29)14-10-17(20(23,24)25)27-28-19(14)32-16-7-6-11(22)8-15(16)21/h3-10H,2H2,1H3,(H,26,29)
InChIKeyVGUXMZIEAZNADI-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.13
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 170556611) has the molecular formula C20H14ClF4N3O4S and a molecular weight of 503.86 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID170556611
Molecular FormulaC20H14ClF4N3O4S
Molecular Weight503.86 g/mol
Exact Mass503.03
IUPAC Name3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H14ClF4N3O4S/c1-2-33(30,31)13-5-3-4-12(9-13)26-18(29)14-10-17(20(23,24)25)27-28-19(14)32-16-7-6-11(22)8-15(16)21/h3-10H,2H2,1H3,(H,26,29)
InChIKeyVGUXMZIEAZNADI-UHFFFAOYSA-N
XLogP5.13
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
CID 170650031
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
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-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556602
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 170556611) is 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is CCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is VGUXMZIEAZNADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O4S/c1-2-33(30,31)13-5-3-4-12(9-13)26-18(29)14-10-17(20(23,24)25)27-28-19(14)32-16-7-6-11(22)8-15(16)21/h3-10H,2H2,1H3,(H,26,29).
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 503.86 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 170556611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).