3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide

C28H21N5O5S — CID 175490294

IUPAC3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C28H21N5O5S/c1-17-25(27(34)31-21-5-4-6-22(14-21)39(3,35)36)28(38-23-12-9-19(16-30)13-24(23)37-2)33-32-26(17)20-10-7-18(15-29)8-11-20/h4-14H,1-3H3,(H,31,34)
InChIKeyXRPRVMUQJYXPGJ-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.65
Rot. Bonds7

About 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide

3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide (PubChem CID 175490294) has the molecular formula C28H21N5O5S and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
PubChem CID175490294
Molecular FormulaC28H21N5O5S
Molecular Weight539.57 g/mol
Exact Mass539.13
IUPAC Name3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C28H21N5O5S/c1-17-25(27(34)31-21-5-4-6-22(14-21)39(3,35)36)28(38-23-12-9-19(16-30)13-24(23)37-2)33-32-26(17)20-10-7-18(15-29)8-11-20/h4-14H,1-3H3,(H,31,34)
InChIKeyXRPRVMUQJYXPGJ-UHFFFAOYSA-N
XLogP4.65
TPSA155.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-cyano-2-methoxyphenoxy)-6-(6-methoxy-3-pyridinyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
CID 175490312
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
CID 167198596
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611
tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 170650096
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
4-cyano-2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467765
3-(5-cyano-3-methoxypyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198443
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 27335088
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
CID 171071829

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide (CID 175490294) is 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide is COc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide?
The InChIKey is XRPRVMUQJYXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O5S/c1-17-25(27(34)31-21-5-4-6-22(14-21)39(3,35)36)28(38-23-12-9-19(16-30)13-24(23)37-2)33-32-26(17)20-10-7-18(15-29)8-11-20/h4-14H,1-3H3,(H,31,34).
What are the key properties of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide?
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 175490294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).