3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H19F4N7O3S — CID 167198732

About 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198732) has the molecular formula C23H19F4N7O3S and a molecular weight of 549.51 g/mol. Its IUPAC name is 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198732
• Molecular Formula: C23H19F4N7O3S
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nnc(C4(C#N)CCC4)cc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C23H19F4N7O3S/c1-12-17(19(35)30-13-5-3-6-14(9-13)38(2,29)36)21(34-32-18(12)23(25,26)27)37-20-15(24)10-16(31-33-20)22(11-28)7-4-8-22/h3,5-6,9-10,29H,4,7-8H2,1-2H3,(H,30,35)
• InChIKey: YBJRTOVINSLYLC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 154.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198732) is 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nnc(C4(C#N)CCC4)cc3F)nnc(C(F)(F)F)c2C)c1.

What is the InChIKey of 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is YBJRTOVINSLYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O3S/c1-12-17(19(35)30-13-5-3-6-14(9-13)38(2,29)36)21(34-32-18(12)23(25,26)27)37-20-15(24)10-16(31-33-20)22(11-28)7-4-8-22/h3,5-6,9-10,29H,4,7-8H2,1-2H3,(H,30,35).

What are the key properties of 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 549.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-cyanocyclobutyl)-4-fluoropyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).