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

C16H16F3N3O3 — CID 11502228

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C16H16F3N3O3/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/h1-2,7,9,13H,3-6,8H2,(H,20,21)/t13-/m1/s1
InChIKeyRVZIDHNVDIMUPH-CYBMUJFWSA-N
MW355.32 g/mol
LogP2.71
Rot. Bonds3

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate (PubChem CID 11502228) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate
PubChem CID11502228
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C16H16F3N3O3/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/h1-2,7,9,13H,3-6,8H2,(H,20,21)/t13-/m1/s1
InChIKeyRVZIDHNVDIMUPH-CYBMUJFWSA-N
XLogP2.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate (CID 11502228) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate?
The InChIKey is RVZIDHNVDIMUPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16F3N3O3/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/h1-2,7,9,13H,3-6,8H2,(H,20,21)/t13-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-(trifluoromethoxy)-1H-indazole-3-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 11502228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).