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

C24H22F4N4O5S — CID 167198786

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

3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198786) has the molecular formula C24H22F4N4O5S and a molecular weight of 554.52 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198786
• Molecular Formula: C24H22F4N4O5S
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.12
• IUPAC Name: 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-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)ncc(C2(O)CCC2)c1F
• InChI: InChI=1S/C24H22F4N4O5S/c1-12-17(20(33)30-14-6-4-7-15(10-14)38(3,35)36)22(32-31-19(12)24(26,27)28)37-21-13(2)18(25)16(11-29-21)23(34)8-5-9-23/h4,6-7,10-11,34H,5,8-9H2,1-3H3,(H,30,33)
• InChIKey: TVEZGHZZTUSHFR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198786) is 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-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-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

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

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

The InChIKey is TVEZGHZZTUSHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5S/c1-12-17(20(33)30-14-6-4-7-15(10-14)38(3,35)36)22(32-31-19(12)24(26,27)28)37-21-13(2)18(25)16(11-29-21)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-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 554.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).