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

C25H23F6N5O4S — CID 167198920

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

3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198920) has the molecular formula C25H23F6N5O4S and a molecular weight of 603.55 g/mol. Its IUPAC name is 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198920
• Molecular Formula: C25H23F6N5O4S
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.14
• IUPAC Name: 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4(C(F)(F)F)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H23F6N5O4S/c1-13-18(20(37)33-14-6-4-7-15(12-14)41(3,32)38)22(36-35-19(13)24(26,27)28)40-16-8-9-17(34-21(16)39-2)23(10-5-11-23)25(29,30)31/h4,6-9,12,32H,5,10-11H2,1-3H3,(H,33,37)
• InChIKey: LXXSSNOZEHAIJU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198920) is 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(C4(C(F)(F)F)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is LXXSSNOZEHAIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O4S/c1-13-18(20(37)33-14-6-4-7-15(12-14)41(3,32)38)22(36-35-19(13)24(26,27)28)40-16-8-9-17(34-21(16)39-2)23(10-5-11-23)25(29,30)31/h4,6-9,12,32H,5,10-11H2,1-3H3,(H,33,37).

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

3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 603.55 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).