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

C24H23F4N5O4S — CID 167198658

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

3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198658) has the molecular formula C24H23F4N5O4S and a molecular weight of 553.54 g/mol. Its IUPAC name is 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198658
• Molecular Formula: C24H23F4N5O4S
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.14
• IUPAC Name: 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(F)cc(C4(O)CCC4)nc3C)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H23F4N5O4S/c1-12-18(21(34)31-14-6-4-7-15(10-14)38(3,29)36)22(33-32-20(12)24(26,27)28)37-19-13(2)30-17(11-16(19)25)23(35)8-5-9-23/h4,6-7,10-11,29,35H,5,8-9H2,1-3H3,(H,31,34)
• InChIKey: WPRBYSLBLGYTQH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198658) is 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3c(F)cc(C4(O)CCC4)nc3C)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is WPRBYSLBLGYTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O4S/c1-12-18(21(34)31-14-6-4-7-15(10-14)38(3,29)36)22(33-32-20(12)24(26,27)28)37-19-13(2)30-17(11-16(19)25)23(35)8-5-9-23/h4,6-7,10-11,29,35H,5,8-9H2,1-3H3,(H,31,34).

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

3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-6-(1-hydroxycyclobutyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).