3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C26H25F5N4O3S — CID 167197798

About 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197798) has the molecular formula C26H25F5N4O3S and a molecular weight of 568.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197798
• Molecular Formula: C26H25F5N4O3S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.16
• IUPAC Name: 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(C)cc(C4(F)CCC4)c(F)c3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C26H25F5N4O3S/c1-13-11-18(25(28)9-6-10-25)20(27)15(3)21(13)38-24-19(14(2)22(34-35-24)26(29,30)31)23(36)33-16-7-5-8-17(12-16)39(4,32)37/h5,7-8,11-12,32H,6,9-10H2,1-4H3,(H,33,36)
• InChIKey: DZKKVKDTMTZEDS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197798) is 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(C)cc(C4(F)CCC4)c(F)c3C)nnc(C(F)(F)F)c2C)c1.

What is the InChIKey of 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is DZKKVKDTMTZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O3S/c1-13-11-18(25(28)9-6-10-25)20(27)15(3)21(13)38-24-19(14(2)22(34-35-24)26(29,30)31)23(36)33-16-7-5-8-17(12-16)39(4,32)37/h5,7-8,11-12,32H,6,9-10H2,1-4H3,(H,33,36).

What are the key properties of 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 568.57 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(1-fluorocyclobutyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).