2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C28H28F3N5O2 — CID 19506135

IUPAC2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H28F3N5O2/c1-19-26-24(21-6-8-23(38-2)9-7-21)10-11-32-27(26)36(33-19)18-25(37)35-14-12-34(13-15-35)17-20-4-3-5-22(16-20)28(29,30)31/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyOSVHNVVTLYJSJS-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.78
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 19506135) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID19506135
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H28F3N5O2/c1-19-26-24(21-6-8-23(38-2)9-7-21)10-11-32-27(26)36(33-19)18-25(37)35-14-12-34(13-15-35)17-20-4-3-5-22(16-20)28(29,30)31/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyOSVHNVVTLYJSJS-UHFFFAOYSA-N
XLogP4.78
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19487033
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19482198
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19482273
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485086
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
CID 19489351

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 19506135) is 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is OSVHNVVTLYJSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-19-26-24(21-6-8-23(38-2)9-7-21)10-11-32-27(26)36(33-19)18-25(37)35-14-12-34(13-15-35)17-20-4-3-5-22(16-20)28(29,30)31/h3-11,16H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 523.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).