3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H16F6N4O4S — CID 170650144

About 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 170650144) has the molecular formula C21H16F6N4O4S and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 170650144
• Molecular Formula: C21H16F6N4O4S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.08
• IUPAC Name: 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OC(F)F)c(F)c2)c1
• InChI: InChI=1S/C21H16F6N4O4S/c1-28-36(2,33)13-5-3-4-11(8-13)29-18(32)14-10-17(21(25,26)27)30-31-19(14)34-12-6-7-16(15(22)9-12)35-20(23)24/h3-10,20H,1-2H3,(H,29,32)
• InChIKey: PEKFZJIRGHMGJO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 170650144) is 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OC(F)F)c(F)c2)c1.

What is the InChIKey of 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is PEKFZJIRGHMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O4S/c1-28-36(2,33)13-5-3-4-11(8-13)29-18(32)14-10-17(21(25,26)27)30-31-19(14)34-12-6-7-16(15(22)9-12)35-20(23)24/h3-10,20H,1-2H3,(H,29,32).

What are the key properties of 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 534.44 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 170650144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).