3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H20F4N6O3S — CID 167198094

About 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198094) has the molecular formula C22H20F4N6O3S and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198094
• Molecular Formula: C22H20F4N6O3S
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nnc(C4(C)CC4)cc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C22H20F4N6O3S/c1-11-16(18(33)28-12-5-4-6-13(9-12)36(3,27)34)20(32-30-17(11)22(24,25)26)35-19-14(23)10-15(29-31-19)21(2)7-8-21/h4-6,9-10,27H,7-8H2,1-3H3,(H,28,33)
• InChIKey: NSVYOXMJBIUWIW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198094) is 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nnc(C4(C)CC4)cc3F)nnc(C(F)(F)F)c2C)c1.

What is the InChIKey of 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is NSVYOXMJBIUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O3S/c1-11-16(18(33)28-12-5-4-6-13(9-12)36(3,27)34)20(32-30-17(11)22(24,25)26)35-19-14(23)10-15(29-31-19)21(2)7-8-21/h4-6,9-10,27H,7-8H2,1-3H3,(H,28,33).

What are the key properties of 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).