5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H20F6N6O3S — CID 167198763

About 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide

5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198763) has the molecular formula C23H20F6N6O3S and a molecular weight of 574.51 g/mol. Its IUPAC name is 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198763
• Molecular Formula: C23H20F6N6O3S
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.12
• IUPAC Name: 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C(F)(F)F)CC4)nc3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C23H20F6N6O3S/c1-11-16(18(36)33-13-5-4-6-14(9-13)39(3,30)37)20(35-34-17(11)22(24,25)26)38-19-12(2)32-15(10-31-19)21(7-8-21)23(27,28)29/h4-6,9-10,30H,7-8H2,1-3H3,(H,33,36)
• InChIKey: IPZFPVOMZQVIFQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198763) is 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C(F)(F)F)CC4)nc3C)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is IPZFPVOMZQVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O3S/c1-11-16(18(36)33-13-5-4-6-14(9-13)39(3,30)37)20(35-34-17(11)22(24,25)26)38-19-12(2)32-15(10-31-19)21(7-8-21)23(27,28)29/h4-6,9-10,30H,7-8H2,1-3H3,(H,33,36).

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

5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 574.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).