1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride

C17H20ClFN4O — CID 47056627

IUPAC1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(F)cc1C(C)NCc1cnc2n[nH]c(C)c2c1.Cl
InChIInChI=1S/C17H19FN4O.ClH/c1-10(14-7-13(18)4-5-16(14)23-3)19-8-12-6-15-11(2)21-22-17(15)20-9-12;/h4-7,9-10,19H,8H2,1-3H3,(H,20,21,22);1H
InChIKeyXUJBZSJPSVBJSC-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.69
Rot. Bonds5

About 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride

1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride (PubChem CID 47056627) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride
PubChem CID47056627
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(F)cc1C(C)NCc1cnc2n[nH]c(C)c2c1.Cl
InChIInChI=1S/C17H19FN4O.ClH/c1-10(14-7-13(18)4-5-16(14)23-3)19-8-12-6-15-11(2)21-22-17(15)20-9-12;/h4-7,9-10,19H,8H2,1-3H3,(H,20,21,22);1H
InChIKeyXUJBZSJPSVBJSC-UHFFFAOYSA-N
XLogP3.69
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride (CID 47056627) is 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride is COc1ccc(F)cc1C(C)NCc1cnc2n[nH]c(C)c2c1.Cl.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride?
The InChIKey is XUJBZSJPSVBJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.ClH/c1-10(14-7-13(18)4-5-16(14)23-3)19-8-12-6-15-11(2)21-22-17(15)20-9-12;/h4-7,9-10,19H,8H2,1-3H3,(H,20,21,22);1H.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride?
1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride has a molecular weight of 350.83 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 47056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).