[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate

C16H17F2N3O3 — CID 11667210

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H17F2N3O3/c17-16(18)23-10-1-2-12-11(7-10)14(20-19-12)15(22)24-13-8-21-5-3-9(13)4-6-21/h1-2,7,9,13,16H,3-6,8H2,(H,19,20)/t13-/m1/s1
InChIKeyNYMLNXASUDACGB-CYBMUJFWSA-N
MW337.33 g/mol
LogP2.42
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate (PubChem CID 11667210) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
PubChem CID11667210
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H17F2N3O3/c17-16(18)23-10-1-2-12-11(7-10)14(20-19-12)15(22)24-13-8-21-5-3-9(13)4-6-21/h1-2,7,9,13,16H,3-6,8H2,(H,19,20)/t13-/m1/s1
InChIKeyNYMLNXASUDACGB-CYBMUJFWSA-N
XLogP2.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
CID 11695936
[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 89105356
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
CID 11631406
5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
CID 157399877
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(cyclopropylmethyl)-5-(fluoromethoxy)-1H-indazole-3-carboxamide
CID 67230933
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
CID 158255180
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
cyclohexyl 5-amino-1H-indazole-3-carboxylate
CID 61310618

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate (CID 11667210) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)F)cc12.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The InChIKey is NYMLNXASUDACGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c17-16(18)23-10-1-2-12-11(7-10)14(20-19-12)15(22)24-13-8-21-5-3-9(13)4-6-21/h1-2,7,9,13,16H,3-6,8H2,(H,19,20)/t13-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.42, 4 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] 5-(difluoromethoxy)-1H-indazole-3-carboxylate is sourced from PubChem (CID 11667210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).