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

C21H20F3N5O4S — CID 167197640

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

3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197640) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197640
• Molecular Formula: C21H20F3N5O4S
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: 3-[(2-methoxy-6-methyl-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(C)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C21H20F3N5O4S/c1-11-8-9-15(19(26-11)32-3)33-20-16(12(2)17(28-29-20)21(22,23)24)18(30)27-13-6-5-7-14(10-13)34(4,25)31/h5-10,25H,1-4H3,(H,27,30)
• InChIKey: RQXVUNOICSWUSN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197640) is 3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[(2-methoxy-6-methyl-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(C)nc3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is RQXVUNOICSWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-11-8-9-15(19(26-11)32-3)33-20-16(12(2)17(28-29-20)21(22,23)24)18(30)27-13-6-5-7-14(10-13)34(4,25)31/h5-10,25H,1-4H3,(H,27,30).

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

3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).