N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide

C26H25F3N6O6S — CID 121059350

About N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide

N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 121059350) has the molecular formula C26H25F3N6O6S and a molecular weight of 606.58 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
• PubChem CID: 121059350
• Molecular Formula: C26H25F3N6O6S
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.15
• IUPAC Name: N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
• SMILES: COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C(F)(F)F)nn23)cc1OC
• InChI: InChI=1S/C26H25F3N6O6S/c1-15-12-17-13-18(5-6-19(17)34(15)25(36)26(27,28)29)42(37,38)30-10-11-41-23-9-8-22-31-32-24(35(22)33-23)16-4-7-20(39-2)21(14-16)40-3/h4-9,13-15,30H,10-12H2,1-3H3
• InChIKey: ZIQQNUACFIIFBC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 137.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide?

The IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide (CID 121059350) is N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide?

The canonical SMILES for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide is COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C(F)(F)F)nn23)cc1OC.

What is the InChIKey of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide?

The InChIKey is ZIQQNUACFIIFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O6S/c1-15-12-17-13-18(5-6-19(17)34(15)25(36)26(27,28)29)42(37,38)30-10-11-41-23-9-8-22-31-32-24(35(22)33-23)16-4-7-20(39-2)21(14-16)40-3/h4-9,13-15,30H,10-12H2,1-3H3.

What are the key properties of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide?

N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 606.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 121059350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).