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

C25H20F7N3O4S — CID 167197660

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

3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197660) has the molecular formula C25H20F7N3O4S and a molecular weight of 591.51 g/mol. Its IUPAC name is 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167197660
• Molecular Formula: C25H20F7N3O4S
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.11
• IUPAC Name: 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2(C(F)(F)F)CC2)c1F
• InChI: InChI=1S/C25H20F7N3O4S/c1-12-17(8-7-16(19(12)26)23(9-10-23)25(30,31)32)39-22-18(13(2)20(34-35-22)24(27,28)29)21(36)33-14-5-4-6-15(11-14)40(3,37)38/h4-8,11H,9-10H2,1-3H3,(H,33,36)
• InChIKey: FZTQGUHHYJEJBX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197660) is 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2(C(F)(F)F)CC2)c1F.

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

The InChIKey is FZTQGUHHYJEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N3O4S/c1-12-17(8-7-16(19(12)26)23(9-10-23)25(30,31)32)39-22-18(13(2)20(34-35-22)24(27,28)29)21(36)33-14-5-4-6-15(11-14)40(3,37)38/h4-8,11H,9-10H2,1-3H3,(H,33,36).

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

3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).