2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

C17H18F3N3O2 — CID 58578103

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2c(OC(F)(F)F)cccc12
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)25-14-3-1-2-12-15(21-22-16(12)14)13(24)8-11-9-23-6-4-10(11)5-7-23/h1-3,10-11H,4-9H2,(H,21,22)/t11-/m1/s1
InChIKeyIDLGDBDJKZDMSC-LLVKDONJSA-N
MW353.34 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (PubChem CID 58578103) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
PubChem CID58578103
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2c(OC(F)(F)F)cccc12
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)25-14-3-1-2-12-15(21-22-16(12)14)13(24)8-11-9-23-6-4-10(11)5-7-23/h1-3,10-11H,4-9H2,(H,21,22)/t11-/m1/s1
InChIKeyIDLGDBDJKZDMSC-LLVKDONJSA-N
XLogP3.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone
CID 58578081
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
CID 123838269
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
CID 160778490
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (CID 58578103) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2c(OC(F)(F)F)cccc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The InChIKey is IDLGDBDJKZDMSC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)25-14-3-1-2-12-15(21-22-16(12)14)13(24)8-11-9-23-6-4-10(11)5-7-23/h1-3,10-11H,4-9H2,(H,21,22)/t11-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone has a molecular weight of 353.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 58578103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).