1H-Pyrazolo(3,4-b)pyridine, 3-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-1-(3-(trifluoromethyl)phenyl)-, monohydrochloride

HCID 214908

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Basic information

CAS: 34580-69-3
Standard SMILES: Cl.FC(F)(F)c1cccc(-n2nc(OCCN3CCCCCC3)c3cccnc32)c1
InChIKey: OLMXMEBAUWGILT-UHFFFAOYSA-N
Molecular formula: C21H24ClF3N4O
Average molar mass: 440.9 g/mol
Monoisotopic mass: 440.1590736

Names & identifiers

Preferred name: 1H-Pyrazolo(3,4-b)pyridine, 3-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-1-(3-(trifluoromethyl)phenyl)-, monohydrochloride
IUPAC: 3-[2-(azepan-1-yl)ethoxy]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine;hydrochloride

Names & synonyms

34580-69-3ITF 10231H-Pyrazolo(3,4-b)pyridine, 3-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-1-(3-(trifluoromethyl)phenyl)-, monohydrochlorideRefChem:2400843-(2-(Azepan-1-yl)ethoxy)-1-(3-(trifluoromethyl)phenyl)-1H-pyrazolo[3,4-b]pyridine hydrochloride1-[2-({1-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)ethyl]azepane hydrochlorideDTXSID10956089OLMXMEBAUWGILT-UHFFFAOYSA-N3-[2-(Azepan-1-yl)ethoxy]-1-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridine--hydrogen chloride (1/1)

Database identifiers

CAS: 34580-69-3
PubChem CID: 214908
DTXSID: DTXSID10956089

Properties

Computed structural properties

Topological polar surface area: 43.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 513

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