3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H18F4N4O4S — CID 167197688

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

3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197688) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197688
• Molecular Formula: C21H18F4N4O4S
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.10
• IUPAC Name: 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1cc(C)c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)c(F)n1
• InChI: InChI=1S/C21H18F4N4O4S/c1-10-8-11(2)26-18(22)16(10)33-20-15(12(3)17(28-29-20)21(23,24)25)19(30)27-13-6-5-7-14(9-13)34(4,31)32/h5-9H,1-4H3,(H,27,30)
• InChIKey: ASWWASSNWMSBLY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197688) is 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1cc(C)c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)c(F)n1.

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

The InChIKey is ASWWASSNWMSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4S/c1-10-8-11(2)26-18(22)16(10)33-20-15(12(3)17(28-29-20)21(23,24)25)19(30)27-13-6-5-7-14(9-13)34(4,31)32/h5-9H,1-4H3,(H,27,30).

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

3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluoro-4,6-dimethyl-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).