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

C24H22F4N4O6S — CID 167198059

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

3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198059) has the molecular formula C24H22F4N4O6S and a molecular weight of 570.52 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198059
• Molecular Formula: C24H22F4N4O6S
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.12
• IUPAC Name: 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-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)ncc(C2(O)CCC2)c1F
• InChI: InChI=1S/C24H22F4N4O6S/c1-12-16(20(33)30-13-6-4-7-14(10-13)39(3,35)36)21(32-31-19(12)24(26,27)28)38-22-18(37-2)17(25)15(11-29-22)23(34)8-5-9-23/h4,6-7,10-11,34H,5,8-9H2,1-3H3,(H,30,33)
• InChIKey: AESKPXHFZQOSNU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198059) is 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-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)ncc(C2(O)CCC2)c1F.

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

The InChIKey is AESKPXHFZQOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O6S/c1-12-16(20(33)30-13-6-4-7-14(10-13)39(3,35)36)21(32-31-19(12)24(26,27)28)38-22-18(37-2)17(25)15(11-29-22)23(34)8-5-9-23/h4,6-7,10-11,34H,5,8-9H2,1-3H3,(H,30,33).

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

3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).