N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C21H20F3N5O2 — CID 137153841

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(-c2ccc(O)cc2)nc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)18-17-14(20(31)26-16-10-29-7-5-12(16)6-8-29)9-15(25-19(17)28-27-18)11-1-3-13(30)4-2-11/h1-4,9,12,16,30H,5-8,10H2,(H,26,31)(H,25,27,28)
InChIKeySCDNPIOSLNJJFO-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.17
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 137153841) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID137153841
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(-c2ccc(O)cc2)nc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)18-17-14(20(31)26-16-10-29-7-5-12(16)6-8-29)9-15(25-19(17)28-27-18)11-1-3-13(30)4-2-11/h1-4,9,12,16,30H,5-8,10H2,(H,26,31)(H,25,27,28)
InChIKeySCDNPIOSLNJJFO-UHFFFAOYSA-N
XLogP3.17
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(4-hydroxyphenyl)-1H-pyrazolo[5,4-b]pyridin-4-yl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 137066598
3-ethyl-6-(4-hydroxyphenyl)-N-(1-methylpiperidin-3-yl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591756
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1H-indazole-3-carboxamide
CID 10363115
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22243249
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18181958
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
N-(cyclohexylmethyl)-6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 160596837
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 137153841) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is O=C(NC1CN2CCC1CC2)c1cc(-c2ccc(O)cc2)nc2n[nH]c(C(F)(F)F)c12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is SCDNPIOSLNJJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)18-17-14(20(31)26-16-10-29-7-5-12(16)6-8-29)9-15(25-19(17)28-27-18)11-1-3-13(30)4-2-11/h1-4,9,12,16,30H,5-8,10H2,(H,26,31)(H,25,27,28).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(4-hydroxyphenyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 137153841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).