3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C25H22F5N3O5S — CID 167197631

About 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197631) has the molecular formula C25H22F5N3O5S and a molecular weight of 571.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197631
• Molecular Formula: C25H22F5N3O5S
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.12
• IUPAC Name: 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: COc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2(F)CCC2)c1F
• InChI: InChI=1S/C25H22F5N3O5S/c1-13-18(22(34)31-14-6-4-7-15(12-14)39(3,35)36)23(33-32-21(13)25(28,29)30)38-17-9-8-16(19(26)20(17)37-2)24(27)10-5-11-24/h4,6-9,12H,5,10-11H2,1-3H3,(H,31,34)
• InChIKey: JSUSKWSNDDOVQR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197631) is 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2(F)CCC2)c1F.

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

The InChIKey is JSUSKWSNDDOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O5S/c1-13-18(22(34)31-14-6-4-7-15(12-14)39(3,35)36)23(33-32-21(13)25(28,29)30)38-17-9-8-16(19(26)20(17)37-2)24(27)10-5-11-24/h4,6-9,12H,5,10-11H2,1-3H3,(H,31,34).

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

3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 571.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).