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

C24H19F5N6O3S — CID 167199248

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

3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199248) has the molecular formula C24H19F5N6O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199248
• Molecular Formula: C24H19F5N6O3S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.12
• IUPAC Name: 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-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(F)cc(C4(C#N)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H19F5N6O3S/c1-12-17(21(36)32-13-5-3-6-14(9-13)39(2,31)37)22(35-34-19(12)24(27,28)29)38-18-15(25)10-16(33-20(18)26)23(11-30)7-4-8-23/h3,5-6,9-10,31H,4,7-8H2,1-2H3,(H,32,36)
• InChIKey: XWHOVNOKAPPTET-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 141.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199248) is 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-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(F)cc(C4(C#N)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is XWHOVNOKAPPTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6O3S/c1-12-17(21(36)32-13-5-3-6-14(9-13)39(2,31)37)22(35-34-19(12)24(27,28)29)38-18-15(25)10-16(33-20(18)26)23(11-30)7-4-8-23/h3,5-6,9-10,31H,4,7-8H2,1-2H3,(H,32,36).

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

3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-cyanocyclobutyl)-2,4-difluoro-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).