2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid

C28H33N3O5Si — CID 59825079

IUPAC2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)O)c3)cc12
InChIInChI=1S/C28H33N3O5Si/c1-34-24-12-7-6-11-22(24)25-23-16-21(19-9-8-10-20(15-19)26(35-2)28(32)33)17-29-27(23)31(30-25)18-36-13-14-37(3,4)5/h6-12,15-17,26H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyQYPCCYWYSIOESY-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.86
Rot. Bonds11

About 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid

2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid (PubChem CID 59825079) has the molecular formula C28H33N3O5Si and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid
PubChem CID59825079
Molecular FormulaC28H33N3O5Si
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)O)c3)cc12
InChIInChI=1S/C28H33N3O5Si/c1-34-24-12-7-6-11-22(24)25-23-16-21(19-9-8-10-20(15-19)26(35-2)28(32)33)17-29-27(23)31(30-25)18-36-13-14-37(3,4)5/h6-12,15-17,26H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyQYPCCYWYSIOESY-UHFFFAOYSA-N
XLogP5.86
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692354
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695835
2-[7-(4-Methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660294
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]acetic acid
CID 168288229
US10106504, Example 53
CID 126601997
2-[7-(2-Methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660277
US10106504, Example 54
CID 126601991
US10106504, Example 32
CID 126602050
1-[(4-Methoxyphenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71602211
(2S)-2-tert-butoxy-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methyl-phenyl)-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209321
2-Tert-butoxy-2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methyl-phenyl)-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71596967
Methyl 2-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carbonyloxy]-2-phenylacetate
CID 45924703

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid (CID 59825079) is 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)O)c3)cc12.
What is the InChIKey of 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?
The InChIKey is QYPCCYWYSIOESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5Si/c1-34-24-12-7-6-11-22(24)25-23-16-21(19-9-8-10-20(15-19)26(35-2)28(32)33)17-29-27(23)31(30-25)18-36-13-14-37(3,4)5/h6-12,15-17,26H,13-14,18H2,1-5H3,(H,32,33).
What are the key properties of 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?
2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid has a molecular weight of 519.67 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 59825079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).