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

C23H20F5N5O3S — CID 167199040

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

3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199040) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199040
• Molecular Formula: C23H20F5N5O3S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.12
• IUPAC Name: 3-[[2-fluoro-6-(1-fluorocyclopropyl)-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(F)CC4)nc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C23H20F5N5O3S/c1-11-9-15(22(25)7-8-22)31-19(24)17(11)36-21-16(12(2)18(32-33-21)23(26,27)28)20(34)30-13-5-4-6-14(10-13)37(3,29)35/h4-6,9-10,29H,7-8H2,1-3H3,(H,30,34)
• InChIKey: ZFPCIFKNYCTQFE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199040) is 3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

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

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

The InChIKey is ZFPCIFKNYCTQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-11-9-15(22(25)7-8-22)31-19(24)17(11)36-21-16(12(2)18(32-33-21)23(26,27)28)20(34)30-13-5-4-6-14(10-13)37(3,29)35/h4-6,9-10,29H,7-8H2,1-3H3,(H,30,34).

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

3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-6-(1-fluorocyclopropyl)-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).