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

C25H23F5N4O3S — CID 167197791

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

3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197791) has the molecular formula C25H23F5N4O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197791
• Molecular Formula: C25H23F5N4O3S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.14
• IUPAC Name: 3-[3-fluoro-4-(1-fluorocyclopropyl)-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)CC4)c(F)c3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H23F5N4O3S/c1-12-10-17(24(27)8-9-24)19(26)14(3)20(12)37-23-18(13(2)21(33-34-23)25(28,29)30)22(35)32-15-6-5-7-16(11-15)38(4,31)36/h5-7,10-11,31H,8-9H2,1-4H3,(H,32,35)
• InChIKey: ONZSYKGDNUOCTE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197791) is 3-[3-fluoro-4-(1-fluorocyclopropyl)-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-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[3-fluoro-4-(1-fluorocyclopropyl)-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)CC4)c(F)c3C)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is ONZSYKGDNUOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O3S/c1-12-10-17(24(27)8-9-24)19(26)14(3)20(12)37-23-18(13(2)21(33-34-23)25(28,29)30)22(35)32-15-6-5-7-16(11-15)38(4,31)36/h5-7,10-11,31H,8-9H2,1-4H3,(H,32,35).

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

3-[3-fluoro-4-(1-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 554.54 g/mol, XLogP of 6.60, 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-fluorocyclopropyl)-2,6-dimethylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).