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

C22H19F4N5O3S — CID 167199221

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

3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199221) has the molecular formula C22H19F4N5O3S and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199221
• Molecular Formula: C22H19F4N5O3S
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.11
• IUPAC Name: 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4CC4)c(F)n3)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C22H19F4N5O3S/c1-11-17(20(32)28-13-4-3-5-14(10-13)35(2,27)33)21(31-30-18(11)22(24,25)26)34-16-9-8-15(12-6-7-12)19(23)29-16/h3-5,8-10,12,27H,6-7H2,1-2H3,(H,28,32)
• InChIKey: ZPWYAALKYXOWEX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	5.30
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-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199221) is 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4CC4)c(F)n3)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is ZPWYAALKYXOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S/c1-11-17(20(32)28-13-4-3-5-14(10-13)35(2,27)33)21(31-30-18(11)22(24,25)26)34-16-9-8-15(12-6-7-12)19(23)29-16/h3-5,8-10,12,27H,6-7H2,1-2H3,(H,28,32).

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

3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).