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

C21H13F5N4O4S — CID 167198399

IUPAC3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C#N)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H13F5N4O4S/c1-10-15(19(31)28-12-4-3-5-13(8-12)35(2,32)33)20(30-29-18(10)21(24,25)26)34-14-7-6-11(9-27)16(22)17(14)23/h3-8H,1-2H3,(H,28,31)
InChIKeyRETGAZBUOSZYRQ-UHFFFAOYSA-N
MW512.42 g/mol
LogP4.40
Rot. Bonds5

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

3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198399) has the molecular formula C21H13F5N4O4S and a molecular weight of 512.42 g/mol. Its IUPAC name is 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198399
Molecular FormulaC21H13F5N4O4S
Molecular Weight512.42 g/mol
Exact Mass512.06
IUPAC Name3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C#N)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H13F5N4O4S/c1-10-15(19(31)28-12-4-3-5-13(8-12)35(2,32)33)20(30-29-18(10)21(24,25)26)34-14-7-6-11(9-27)16(22)17(14)23/h3-8H,1-2H3,(H,28,31)
InChIKeyRETGAZBUOSZYRQ-UHFFFAOYSA-N
XLogP4.40
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyano-2,3-difluoro-6-methylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198713
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(4-cyclopropyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198403
3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199023
3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197660
3-(5-cyano-3-methoxypyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198443
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(5-cyano-3-methylpyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199253
3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197688
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197628
3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197631

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198399) is 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ccc(C#N)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is RETGAZBUOSZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O4S/c1-10-15(19(31)28-12-4-3-5-13(8-12)35(2,32)33)20(30-29-18(10)21(24,25)26)34-14-7-6-11(9-27)16(22)17(14)23/h3-8H,1-2H3,(H,28,31).
What are the key properties of 3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 512.42 g/mol, XLogP of 4.40, 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-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).