3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C26H25F3N6O4S — CID 167198193

About 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198193) has the molecular formula C26H25F3N6O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198193
• Molecular Formula: C26H25F3N6O4S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.16
• IUPAC Name: 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-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(C4(C#N)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C26H25F3N6O4S/c1-14-11-18(25(13-30)9-6-10-25)33-24(38-3)20(14)39-23-19(15(2)21(34-35-23)26(27,28)29)22(36)32-16-7-5-8-17(12-16)40(4,31)37/h5,7-8,11-12,31H,6,9-10H2,1-4H3,(H,32,36)
• InChIKey: JEKZITCWOMTOJM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 150.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198193) is 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-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(C4(C#N)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1.

What is the InChIKey of 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is JEKZITCWOMTOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c1-14-11-18(25(13-30)9-6-10-25)33-24(38-3)20(14)39-23-19(15(2)21(34-35-23)26(27,28)29)22(36)32-16-7-5-8-17(12-16)40(4,31)37/h5,7-8,11-12,31H,6,9-10H2,1-4H3,(H,32,36).

What are the key properties of 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-cyanocyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).