5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C22H20F3N5O4S — CID 167198991

About 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198991) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198991
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1c(C(F)(F)F)nnc(Oc2ccc(C3(C)CC3)nn2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C22H20F3N5O4S/c1-12-17(19(31)26-13-5-4-6-14(11-13)35(3,32)33)20(30-29-18(12)22(23,24)25)34-16-8-7-15(27-28-16)21(2)9-10-21/h4-8,11H,9-10H2,1-3H3,(H,26,31)
• InChIKey: PJISEJKXGBNRNH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198991) is 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ccc(C3(C)CC3)nn2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is PJISEJKXGBNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-12-17(19(31)26-13-5-4-6-14(11-13)35(3,32)33)20(30-29-18(12)22(23,24)25)34-16-8-7-15(27-28-16)21(2)9-10-21/h4-8,11H,9-10H2,1-3H3,(H,26,31).

What are the key properties of 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).