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

C24H20F4N6O3S — CID 167197711

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

3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197711) has the molecular formula C24H20F4N6O3S and a molecular weight of 548.52 g/mol. Its IUPAC name is 3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197711
• Molecular Formula: C24H20F4N6O3S
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.13
• IUPAC Name: 3-[[6-(1-cyanocyclopropyl)-2-fluoro-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)CC4)nc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H20F4N6O3S/c1-12-9-16(23(11-29)7-8-23)32-20(25)18(12)37-22-17(13(2)19(33-34-22)24(26,27)28)21(35)31-14-5-4-6-15(10-14)38(3,30)36/h4-6,9-10,30H,7-8H2,1-3H3,(H,31,35)
• InChIKey: PGMGVSJPHWWFDD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 141.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	5.28
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-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197711) is 3-[[6-(1-cyanocyclopropyl)-2-fluoro-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-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[[6-(1-cyanocyclopropyl)-2-fluoro-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)CC4)nc3F)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is PGMGVSJPHWWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O3S/c1-12-9-16(23(11-29)7-8-23)32-20(25)18(12)37-22-17(13(2)19(33-34-22)24(26,27)28)21(35)31-14-5-4-6-15(10-14)38(3,30)36/h4-6,9-10,30H,7-8H2,1-3H3,(H,31,35).

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

3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 548.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-cyanocyclopropyl)-2-fluoro-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).