2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate

C23H28F3N3O4SSi — CID 150080243

IUPAC2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C#C[Si](C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O4SSi/c1-16(30)33-10-9-29-22-7-5-6-21(20(22)15-27-29)28-34(31,32)19-13-17(8-11-35(2,3)4)12-18(14-19)23(24,25)26/h12-15,21,28H,5-7,9-10H2,1-4H3
InChIKeyDRCQBHNKNQSVHA-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.05
Rot. Bonds6

About 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate

2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (PubChem CID 150080243) has the molecular formula C23H28F3N3O4SSi and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
PubChem CID150080243
Molecular FormulaC23H28F3N3O4SSi
Molecular Weight527.64 g/mol
Exact Mass527.15
IUPAC Name2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C#C[Si](C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O4SSi/c1-16(30)33-10-9-29-22-7-5-6-21(20(22)15-27-29)28-34(31,32)19-13-17(8-11-35(2,3)4)12-18(14-19)23(24,25)26/h12-15,21,28H,5-7,9-10H2,1-4H3
InChIKeyDRCQBHNKNQSVHA-UHFFFAOYSA-N
XLogP4.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (CID 150080243) is 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is CC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C#C[Si](C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The InChIKey is DRCQBHNKNQSVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4SSi/c1-16(30)33-10-9-29-22-7-5-6-21(20(22)15-27-29)28-34(31,32)19-13-17(8-11-35(2,3)4)12-18(14-19)23(24,25)26/h12-15,21,28H,5-7,9-10H2,1-4H3.
What are the key properties of 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate has a molecular weight of 527.64 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is sourced from PubChem (CID 150080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).