3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H20F4N6O3S — CID 167197825

About 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197825) has the molecular formula C22H20F4N6O3S and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197825
• Molecular Formula: C22H20F4N6O3S
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4CCC4)c(F)n3)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C22H20F4N6O3S/c1-11-16(19(33)29-13-7-4-8-14(9-13)36(2,27)34)20(32-31-17(11)22(24,25)26)35-21-28-10-15(18(23)30-21)12-5-3-6-12/h4,7-10,12,27H,3,5-6H2,1-2H3,(H,29,33)
• InChIKey: CODUUCQPMKALHV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197825) is 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4CCC4)c(F)n3)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is CODUUCQPMKALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O3S/c1-11-16(19(33)29-13-7-4-8-14(9-13)36(2,27)34)20(32-31-17(11)22(24,25)26)35-21-28-10-15(18(23)30-21)12-5-3-6-12/h4,7-10,12,27H,3,5-6H2,1-2H3,(H,29,33).

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

3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).