3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H14F3N5O5S — CID 167199380

IUPAC3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H14F3N5O5S/c1-32-16-7-11(10-24)5-6-15(16)33-19-14(9-17(27-28-19)20(21,22)23)18(29)26-12-3-2-4-13(8-12)34(25,30)31/h2-9H,1H3,(H,26,29)(H2,25,30,31)
InChIKeyHGRMKUUOFAKWSQ-UHFFFAOYSA-N
MW493.42 g/mol
LogP3.07
Rot. Bonds6

About 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199380) has the molecular formula C20H14F3N5O5S and a molecular weight of 493.42 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167199380
Molecular FormulaC20H14F3N5O5S
Molecular Weight493.42 g/mol
Exact Mass493.07
IUPAC Name3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H14F3N5O5S/c1-32-16-7-11(10-24)5-6-15(16)33-19-14(9-17(27-28-19)20(21,22)23)18(29)26-12-3-2-4-13(8-12)34(25,30)31/h2-9H,1H3,(H,26,29)(H2,25,30,31)
InChIKeyHGRMKUUOFAKWSQ-UHFFFAOYSA-N
XLogP3.07
TPSA157.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyano-2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467765
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
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)propanamide
CID 8978446
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
CID 175490294
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556602
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199380) is 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is HGRMKUUOFAKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O5S/c1-32-16-7-11(10-24)5-6-15(16)33-19-14(9-17(27-28-19)20(21,22)23)18(29)26-12-3-2-4-13(8-12)34(25,30)31/h2-9H,1H3,(H,26,29)(H2,25,30,31).
What are the key properties of 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).