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

C26H26F4N4O5S — CID 167198179

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

3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198179) has the molecular formula C26H26F4N4O5S and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198179
• Molecular Formula: C26H26F4N4O5S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.16
• IUPAC Name: 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-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)c(F)c3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C26H26F4N4O5S/c1-13-11-17(25(36)9-6-10-25)19(27)21(38-3)20(13)39-24-18(14(2)22(33-34-24)26(28,29)30)23(35)32-15-7-5-8-16(12-15)40(4,31)37/h5,7-8,11-12,31,36H,6,9-10H2,1-4H3,(H,32,35)
• InChIKey: QHJIGWCHSNJMKN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 134.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198179) is 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-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)c(F)c3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is QHJIGWCHSNJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O5S/c1-13-11-17(25(36)9-6-10-25)19(27)21(38-3)20(13)39-24-18(14(2)22(33-34-24)26(28,29)30)23(35)32-15-7-5-8-16(12-15)40(4,31)37/h5,7-8,11-12,31,36H,6,9-10H2,1-4H3,(H,32,35).

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

3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(1-hydroxycyclobutyl)-2-methoxy-6-methylphenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).