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

C24H19F8N5O3S — CID 167199252

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

3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199252) has the molecular formula C24H19F8N5O3S and a molecular weight of 609.50 g/mol. Its IUPAC name is 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199252
• Molecular Formula: C24H19F8N5O3S
• Molecular Weight: 609.50 g/mol
• Exact Mass: 609.11
• IUPAC Name: 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-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(F)cc(C4(C(F)(F)F)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H19F8N5O3S/c1-11-16(20(38)34-12-5-3-6-13(9-12)41(2,33)39)21(37-36-18(11)23(27,28)29)40-17-14(25)10-15(35-19(17)26)22(7-4-8-22)24(30,31)32/h3,5-6,9-10,33H,4,7-8H2,1-2H3,(H,34,38)
• InChIKey: PEHDAZRCFUJNPI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.50
LogP ≤ 5	6.54
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-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199252) is 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-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(F)cc(C4(C(F)(F)F)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is PEHDAZRCFUJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F8N5O3S/c1-11-16(20(38)34-12-5-3-6-13(9-12)41(2,33)39)21(37-36-18(11)23(27,28)29)40-17-14(25)10-15(35-19(17)26)22(7-4-8-22)24(30,31)32/h3,5-6,9-10,33H,4,7-8H2,1-2H3,(H,34,38).

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

3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 609.50 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,4-difluoro-6-[1-(trifluoromethyl)cyclobutyl]-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).