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

C24H21F5N4O5S — CID 167198103

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

3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198103) has the molecular formula C24H21F5N4O5S and a molecular weight of 572.51 g/mol. Its IUPAC name is 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198103
• Molecular Formula: C24H21F5N4O5S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.12
• IUPAC Name: 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: COc1nc(C2(F)CCC2)cc(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H21F5N4O5S/c1-12-17(20(34)30-13-6-4-7-14(10-13)39(3,35)36)21(33-32-19(12)24(27,28)29)38-18-15(25)11-16(31-22(18)37-2)23(26)8-5-9-23/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,30,34)
• InChIKey: XOOGPSJBNUUGED-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198103) is 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1nc(C2(F)CCC2)cc(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

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

The InChIKey is XOOGPSJBNUUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O5S/c1-12-17(20(34)30-13-6-4-7-14(10-13)39(3,35)36)21(33-32-19(12)24(27,28)29)38-18-15(25)11-16(31-22(18)37-2)23(26)8-5-9-23/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,30,34).

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

3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 572.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-6-(1-fluorocyclobutyl)-2-methoxy-3-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).