3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H15F5N4O4S — CID 167198713

IUPAC3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1cc(C#N)c(F)c(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H15F5N4O4S/c1-10-7-12(9-28)16(23)17(24)18(10)35-21-15(11(2)19(30-31-21)22(25,26)27)20(32)29-13-5-4-6-14(8-13)36(3,33)34/h4-8H,1-3H3,(H,29,32)
InChIKeySYOSLRHJJITJRU-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.71
Rot. Bonds5

About 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198713) has the molecular formula C22H15F5N4O4S and a molecular weight of 526.44 g/mol. Its IUPAC name is 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198713
Molecular FormulaC22H15F5N4O4S
Molecular Weight526.44 g/mol
Exact Mass526.07
IUPAC Name3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1cc(C#N)c(F)c(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H15F5N4O4S/c1-10-7-12(9-28)16(23)17(24)18(10)35-21-15(11(2)19(30-31-21)22(25,26)27)20(32)29-13-5-4-6-14(8-13)36(3,33)34/h4-8H,1-3H3,(H,29,32)
InChIKeySYOSLRHJJITJRU-UHFFFAOYSA-N
XLogP4.71
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197688
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197687
3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198704
3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198185
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-(5-cyano-3-methoxypyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198443
3-(5-cyano-3-methylpyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199253
3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197660
3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199286
3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199023

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198713) is 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1cc(C#N)c(F)c(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is SYOSLRHJJITJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O4S/c1-10-7-12(9-28)16(23)17(24)18(10)35-21-15(11(2)19(30-31-21)22(25,26)27)20(32)29-13-5-4-6-14(8-13)36(3,33)34/h4-8H,1-3H3,(H,29,32).
What are the key properties of 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 526.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).