N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide

C17H18N4O — CID 73069346

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
SMILESC#Cc1ccc2c(C(=O)NC3CN4CCC3CC4)n[nH]c2c1
InChIInChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)19-20-16(13)17(22)18-15-10-21-7-5-12(15)6-8-21/h1,3-4,9,12,15H,5-8,10H2,(H,18,22)(H,19,20)
InChIKeyZFHJKWVOLRJASD-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.37
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide (PubChem CID 73069346) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
PubChem CID73069346
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
SMILESC#Cc1ccc2c(C(=O)NC3CN4CCC3CC4)n[nH]c2c1
InChIInChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)19-20-16(13)17(22)18-15-10-21-7-5-12(15)6-8-21/h1,3-4,9,12,15H,5-8,10H2,(H,18,22)(H,19,20)
InChIKeyZFHJKWVOLRJASD-UHFFFAOYSA-N
XLogP1.37
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1H-indazole-3-carboxamide
CID 10363115
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-cyclohexyl-1H-indazole-3-carboxamide
CID 67231262
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-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
CID 68600959
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1-bromocyclopropyl)-1H-indazole-3-carboxamide
CID 69111946
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1H-indazole-3-carboxamide
CID 58578011
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
CID 11631406
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide (CID 73069346) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide is C#Cc1ccc2c(C(=O)NC3CN4CCC3CC4)n[nH]c2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide?
The InChIKey is ZFHJKWVOLRJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)19-20-16(13)17(22)18-15-10-21-7-5-12(15)6-8-21/h1,3-4,9,12,15H,5-8,10H2,(H,18,22)(H,19,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 73069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).