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

C23H19F6N5O3S — CID 167198639

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

3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198639) has the molecular formula C23H19F6N5O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198639
• Molecular Formula: C23H19F6N5O3S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.11
• IUPAC Name: 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-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(F)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C23H19F6N5O3S/c1-11-16(20(35)31-12-5-3-6-13(9-12)38(2,30)36)21(34-33-18(11)23(27,28)29)37-17-14(24)10-15(32-19(17)25)22(26)7-4-8-22/h3,5-6,9-10,30H,4,7-8H2,1-2H3,(H,31,35)
• InChIKey: PRORERNICWHFKI-UHFFFAOYSA-N
• XLogP: 5.91
• 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	559.49
LogP ≤ 5	5.91
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-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198639) is 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-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-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-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(F)CCC4)nc3F)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is PRORERNICWHFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O3S/c1-11-16(20(35)31-12-5-3-6-13(9-12)38(2,30)36)21(34-33-18(11)23(27,28)29)37-17-14(24)10-15(32-19(17)25)22(26)7-4-8-22/h3,5-6,9-10,30H,4,7-8H2,1-2H3,(H,31,35).

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

3-[[2,4-difluoro-6-(1-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 5.91, 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-fluorocyclobutyl)-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).