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

C25H23F3N6O5S — CID 121059274

IUPACN-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccccc1-c1nnc2ccc(OCCNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C(F)(F)F)nn12
InChIInChI=1S/C25H23F3N6O5S/c1-15-13-16-14-17(7-8-19(16)33(15)24(35)25(26,27)28)40(36,37)29-11-12-39-22-10-9-21-30-31-23(34(21)32-22)18-5-3-4-6-20(18)38-2/h3-10,14-15,29H,11-13H2,1-2H3
InChIKeyPQXHTEMZZIMFFL-UHFFFAOYSA-N
MW576.56 g/mol
LogP3.00
Rot. Bonds8

About N-[2-[[3-(2-methoxyphenyl)-[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-(2-methoxyphenyl)-[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 121059274) has the molecular formula C25H23F3N6O5S and a molecular weight of 576.56 g/mol. Its IUPAC name is N-[2-[[3-(2-methoxyphenyl)-[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 NameN-[2-[[3-(2-methoxyphenyl)-[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 CID121059274
Molecular FormulaC25H23F3N6O5S
Molecular Weight576.56 g/mol
Exact Mass576.14
IUPAC NameN-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccccc1-c1nnc2ccc(OCCNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C(F)(F)F)nn12
InChIInChI=1S/C25H23F3N6O5S/c1-15-13-16-14-17(7-8-19(16)33(15)24(35)25(26,27)28)40(36,37)29-11-12-39-22-10-9-21-30-31-23(34(21)32-22)18-5-3-4-6-20(18)38-2/h3-10,14-15,29H,11-13H2,1-2H3
InChIKeyPQXHTEMZZIMFFL-UHFFFAOYSA-N
XLogP3.00
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-methoxyphenyl)-[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-(2-methoxyphenyl)-[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 121059274) is N-[2-[[3-(2-methoxyphenyl)-[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-(2-methoxyphenyl)-[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-(2-methoxyphenyl)-[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 COc1ccccc1-c1nnc2ccc(OCCNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C(F)(F)F)nn12.
What is the InChIKey of N-[2-[[3-(2-methoxyphenyl)-[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 PQXHTEMZZIMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5S/c1-15-13-16-14-17(7-8-19(16)33(15)24(35)25(26,27)28)40(36,37)29-11-12-39-22-10-9-21-30-31-23(34(21)32-22)18-5-3-4-6-20(18)38-2/h3-10,14-15,29H,11-13H2,1-2H3.
What are the key properties of N-[2-[[3-(2-methoxyphenyl)-[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-(2-methoxyphenyl)-[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 576.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-methoxyphenyl)-[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 121059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).