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

C25H26F3N5O3S — CID 167198644

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

5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198644) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198644
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4(C)CCC4)nc3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H26F3N5O3S/c1-14-20(22(34)31-16-7-5-8-17(13-16)37(4,29)35)23(33-32-21(14)25(26,27)28)36-18-9-10-19(30-15(18)2)24(3)11-6-12-24/h5,7-10,13,29H,6,11-12H2,1-4H3,(H,31,34)
• InChIKey: GAZLACKADJCMCF-UHFFFAOYSA-N
• XLogP: 6.03
• 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	533.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198644) is 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4(C)CCC4)nc3C)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is GAZLACKADJCMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-14-20(22(34)31-16-7-5-8-17(13-16)37(4,29)35)23(33-32-21(14)25(26,27)28)36-18-9-10-19(30-15(18)2)24(3)11-6-12-24/h5,7-10,13,29H,6,11-12H2,1-4H3,(H,31,34).

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

5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[2-methyl-6-(1-methylcyclobutyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).