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

C25H23F3N6O4S — CID 167198921

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

3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198921) has the molecular formula C25H23F3N6O4S and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198921
• Molecular Formula: C25H23F3N6O4S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.15
• IUPAC Name: 3-[[6-(1-cyanocyclobutyl)-2-methoxy-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(C4(C#N)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C25H23F3N6O4S/c1-14-19(21(35)31-15-6-4-7-16(12-15)39(3,30)36)23(34-33-20(14)25(26,27)28)38-17-8-9-18(32-22(17)37-2)24(13-29)10-5-11-24/h4,6-9,12,30H,5,10-11H2,1-3H3,(H,31,35)
• InChIKey: BBUOCQFTJIPADT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 150.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198921) is 3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[6-(1-cyanocyclobutyl)-2-methoxy-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(C4(C#N)CCC4)nc3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is BBUOCQFTJIPADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O4S/c1-14-19(21(35)31-15-6-4-7-16(12-15)39(3,30)36)23(34-33-20(14)25(26,27)28)38-17-8-9-18(32-22(17)37-2)24(13-29)10-5-11-24/h4,6-9,12,30H,5,10-11H2,1-3H3,(H,31,35).

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

3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-cyanocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).