[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid

C17H18F3N3O5 — CID 11502227

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12.O=CO
InChIInChI=1S/C16H16F3N3O3.CH2O2/c17-16(18,19)25-10-1-2-11-12(7-10)20-21-14(11)15(23)24-13-8-22-5-3-9(13)4-6-22;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,21);1H,(H,2,3)/t13-;/m1./s1
InChIKeySWOMUULJKFPCIM-BTQNPOSSSA-N
MW401.34 g/mol
LogP2.41
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid (PubChem CID 11502227) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid
PubChem CID11502227
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12.O=CO
InChIInChI=1S/C16H16F3N3O3.CH2O2/c17-16(18,19)25-10-1-2-11-12(7-10)20-21-14(11)15(23)24-13-8-22-5-3-9(13)4-6-22;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,21);1H,(H,2,3)/t13-;/m1./s1
InChIKeySWOMUULJKFPCIM-BTQNPOSSSA-N
XLogP2.41
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid (CID 11502227) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid is O=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12.O=CO.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid?
The InChIKey is SWOMUULJKFPCIM-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H16F3N3O3.CH2O2/c17-16(18,19)25-10-1-2-11-12(7-10)20-21-14(11)15(23)24-13-8-22-5-3-9(13)4-6-22;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,21);1H,(H,2,3)/t13-;/m1./s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid has a molecular weight of 401.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate;formic acid is sourced from PubChem (CID 11502227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).