3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C25H20F8N4O3S — CID 167197781

About 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197781) has the molecular formula C25H20F8N4O3S and a molecular weight of 608.51 g/mol. Its IUPAC name is 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197781
• Molecular Formula: C25H20F8N4O3S
• Molecular Weight: 608.51 g/mol
• Exact Mass: 608.11
• IUPAC Name: 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-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(C(F)(F)F)CC4)c(F)c3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H20F8N4O3S/c1-11-9-15(23(7-8-23)25(31,32)33)17(26)18(27)19(11)40-22-16(12(2)20(36-37-22)24(28,29)30)21(38)35-13-5-4-6-14(10-13)41(3,34)39/h4-6,9-10,34H,7-8H2,1-3H3,(H,35,38)
• InChIKey: FZLZHNNRLYJQAS-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197781) is 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-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(C(F)(F)F)CC4)c(F)c3F)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is FZLZHNNRLYJQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8N4O3S/c1-11-9-15(23(7-8-23)25(31,32)33)17(26)18(27)19(11)40-22-16(12(2)20(36-37-22)24(28,29)30)21(38)35-13-5-4-6-14(10-13)41(3,34)39/h4-6,9-10,34H,7-8H2,1-3H3,(H,35,38).

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

3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 608.51 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).