3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H19F4N3O4S — CID 167197632

IUPAC3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1F
InChIInChI=1S/C22H19F4N3O4S/c1-11-8-9-16(12(2)18(11)23)33-21-17(13(3)19(28-29-21)22(24,25)26)20(30)27-14-6-5-7-15(10-14)34(4,31)32/h5-10H,1-4H3,(H,27,30)
InChIKeyIFYCMKDYZPHQAV-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.01
Rot. Bonds5

About 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197632) has the molecular formula C22H19F4N3O4S and a molecular weight of 497.47 g/mol. Its IUPAC name is 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167197632
Molecular FormulaC22H19F4N3O4S
Molecular Weight497.47 g/mol
Exact Mass497.10
IUPAC Name3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1F
InChIInChI=1S/C22H19F4N3O4S/c1-11-8-9-16(12(2)18(11)23)33-21-17(13(3)19(28-29-21)22(24,25)26)20(30)27-14-6-5-7-15(10-14)34(4,31)32/h5-10H,1-4H3,(H,27,30)
InChIKeyIFYCMKDYZPHQAV-UHFFFAOYSA-N
XLogP5.01
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197660
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
3-(4-cyclopropyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198403
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199023
3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197688
3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198713
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197628
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197631
3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197687

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197632) is 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1ccc(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1F.
What is the InChIKey of 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is IFYCMKDYZPHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4S/c1-11-8-9-16(12(2)18(11)23)33-21-17(13(3)19(28-29-21)22(24,25)26)20(30)27-14-6-5-7-15(10-14)34(4,31)32/h5-10H,1-4H3,(H,27,30).
What are the key properties of 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).