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

C24H23F4N5O4S — CID 167198166

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

3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198166) has the molecular formula C24H23F4N5O4S and a molecular weight of 553.54 g/mol. Its IUPAC name is 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198166
• Molecular Formula: C24H23F4N5O4S
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.14
• IUPAC Name: 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C)CC4)c(F)c3OC)nnc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C24H23F4N5O4S/c1-12-16(20(34)31-13-6-5-7-14(10-13)38(4,29)35)21(33-32-19(12)24(26,27)28)37-22-18(36-3)17(25)15(11-30-22)23(2)8-9-23/h5-7,10-11,29H,8-9H2,1-4H3,(H,31,34)
• InChIKey: LGCCGBWIBYVYIM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198166) is 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C)CC4)c(F)c3OC)nnc(C(F)(F)F)c2C)c1.

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

The InChIKey is LGCCGBWIBYVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O4S/c1-12-16(20(34)31-13-6-5-7-14(10-13)38(4,29)35)21(33-32-19(12)24(26,27)28)37-22-18(36-3)17(25)15(11-30-22)23(2)8-9-23/h5-7,10-11,29H,8-9H2,1-4H3,(H,31,34).

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

3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-methoxy-5-(1-methylcyclopropyl)-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).