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

C25H26F3N5O4S — CID 167197564

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

3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197564) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197564
• Molecular Formula: C25H26F3N5O4S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-[(6-cyclobutyl-2-methoxy-4-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(Oc3c(C)cc(C4CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H26F3N5O4S/c1-13-11-18(15-7-5-8-15)31-24(36-3)20(13)37-23-19(14(2)21(32-33-23)25(26,27)28)22(34)30-16-9-6-10-17(12-16)38(4,29)35/h6,9-12,15,29H,5,7-8H2,1-4H3,(H,30,34)
• InChIKey: JFHJOADCTGMZCO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197564) is 3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[(6-cyclobutyl-2-methoxy-4-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(Oc3c(C)cc(C4CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is JFHJOADCTGMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-13-11-18(15-7-5-8-15)31-24(36-3)20(13)37-23-19(14(2)21(32-33-23)25(26,27)28)22(34)30-16-9-6-10-17(12-16)38(4,29)35/h6,9-12,15,29H,5,7-8H2,1-4H3,(H,30,34).

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

3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).