3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H19F3N6O5S — CID 167199136

About 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199136) has the molecular formula C23H19F3N6O5S and a molecular weight of 548.50 g/mol. Its IUPAC name is 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199136
• Molecular Formula: C23H19F3N6O5S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.11
• IUPAC Name: 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: COc1nc(C2(C#N)CC2)cnc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C23H19F3N6O5S/c1-12-16(18(33)29-13-5-4-6-14(9-13)38(3,34)35)19(32-31-17(12)23(24,25)26)37-20-21(36-2)30-15(10-28-20)22(11-27)7-8-22/h4-6,9-10H,7-8H2,1-3H3,(H,29,33)
• InChIKey: AEGRVDISGIRMFJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 157.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199136) is 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1nc(C2(C#N)CC2)cnc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

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

The InChIKey is AEGRVDISGIRMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O5S/c1-12-16(18(33)29-13-5-4-6-14(9-13)38(3,34)35)19(32-31-17(12)23(24,25)26)37-20-21(36-2)30-15(10-28-20)22(11-27)7-8-22/h4-6,9-10H,7-8H2,1-3H3,(H,29,33).

What are the key properties of 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-cyanocyclopropyl)-3-methoxypyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).