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

C24H22F5N5O3S — CID 167199193

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

3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199193) has the molecular formula C24H22F5N5O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199193
• Molecular Formula: C24H22F5N5O3S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.14
• IUPAC Name: 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nc(F)c(C4(F)CCC4)cc3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H22F5N5O3S/c1-12-10-16(23(26)8-5-9-23)19(25)32-21(12)37-22-17(13(2)18(33-34-22)24(27,28)29)20(35)31-14-6-4-7-15(11-14)38(3,30)36/h4,6-7,10-11,30H,5,8-9H2,1-3H3,(H,31,35)
• InChIKey: KMGKCULOHKQUOP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199193) is 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3nc(F)c(C4(F)CCC4)cc3C)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is KMGKCULOHKQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O3S/c1-12-10-16(23(26)8-5-9-23)19(25)32-21(12)37-22-17(13(2)18(33-34-22)24(27,28)29)20(35)31-14-6-4-7-15(11-14)38(3,30)36/h4,6-7,10-11,30H,5,8-9H2,1-3H3,(H,31,35).

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

3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-fluoro-5-(1-fluorocyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).