3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H19F3N6O3S — CID 167198185

About 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198185) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198185
• Molecular Formula: C22H19F3N6O3S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.12
• IUPAC Name: 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(C)cc(C#N)nc3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C22H19F3N6O3S/c1-11-8-15(10-26)28-13(3)18(11)34-21-17(12(2)19(30-31-21)22(23,24)25)20(32)29-14-6-5-7-16(9-14)35(4,27)33/h5-9,27H,1-4H3,(H,29,32)
• InChIKey: UKGLNOGAKFBLQB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 141.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198185) is 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(C)cc(C#N)nc3C)nnc(C(F)(F)F)c2C)c1.

What is the InChIKey of 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is UKGLNOGAKFBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-11-8-15(10-26)28-13(3)18(11)34-21-17(12(2)19(30-31-21)22(23,24)25)20(32)29-14-6-5-7-16(9-14)35(4,27)33/h5-9,27H,1-4H3,(H,29,32).

What are the key properties of 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-cyano-2,4-dimethyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).