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

C25H26F3N5O5S — CID 167197567

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

3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197567) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197567
• Molecular Formula: C25H26F3N5O5S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.16
• IUPAC Name: 3-[[6-(1-hydroxycyclobutyl)-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(C4(O)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H26F3N5O5S/c1-13-11-17(24(35)9-6-10-24)31-23(37-3)19(13)38-22-18(14(2)20(32-33-22)25(26,27)28)21(34)30-15-7-5-8-16(12-15)39(4,29)36/h5,7-8,11-12,29,35H,6,9-10H2,1-4H3,(H,30,34)
• InChIKey: DVQMAPQGBXNXJI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 147.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197567) is 3-[[6-(1-hydroxycyclobutyl)-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-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[[6-(1-hydroxycyclobutyl)-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(C4(O)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is DVQMAPQGBXNXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5S/c1-13-11-17(24(35)9-6-10-24)31-23(37-3)19(13)38-22-18(14(2)20(32-33-22)25(26,27)28)21(34)30-15-7-5-8-16(12-15)39(4,29)36/h5,7-8,11-12,29,35H,6,9-10H2,1-4H3,(H,30,34).

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

3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 565.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-hydroxycyclobutyl)-2-methoxy-4-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).