2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid

C26H32N4O4Si — CID 171635220

IUPAC2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid
SMILESCc1c(Oc2ccnc3c2c(C)c(-c2cnn(C)c2)n3COCC[Si](C)(C)C)cccc1C(=O)O
InChIInChI=1S/C26H32N4O4Si/c1-17-20(26(31)32)8-7-9-21(17)34-22-10-11-27-25-23(22)18(2)24(19-14-28-29(3)15-19)30(25)16-33-12-13-35(4,5)6/h7-11,14-15H,12-13,16H2,1-6H3,(H,31,32)
InChIKeyYFHDHYUFUDXBDA-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.86
Rot. Bonds9

About 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid

2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 171635220) has the molecular formula C26H32N4O4Si and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid
PubChem CID171635220
Molecular FormulaC26H32N4O4Si
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid
SMILESCc1c(Oc2ccnc3c2c(C)c(-c2cnn(C)c2)n3COCC[Si](C)(C)C)cccc1C(=O)O
InChIInChI=1S/C26H32N4O4Si/c1-17-20(26(31)32)8-7-9-21(17)34-22-10-11-27-25-23(22)18(2)24(19-14-28-29(3)15-19)30(25)16-33-12-13-35(4,5)6/h7-11,14-15H,12-13,16H2,1-6H3,(H,31,32)
InChIKeyYFHDHYUFUDXBDA-UHFFFAOYSA-N
XLogP5.86
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
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

ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate
CID 171635989
[2-(2,6-difluorophenyl)-4-pyridinyl]-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanol
CID 66599715
N-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzamide
CID 171635424
2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylic acid
CID 175824202
2-[[4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-phenylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 152586892
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
CID 170634931
2-[(6-methyl-2-pyridinyl)oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 67125213
N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide
CID 162687421
3-(3,6-dimethylpyrazin-2-yl)oxy-2-methylbenzoic acid
CID 82831120
phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate
CID 142494673
2-methyl-3-[(4-methyl-2-pyridinyl)oxy]benzoic acid
CID 82830521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid (CID 171635220) is 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid is Cc1c(Oc2ccnc3c2c(C)c(-c2cnn(C)c2)n3COCC[Si](C)(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is YFHDHYUFUDXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4Si/c1-17-20(26(31)32)8-7-9-21(17)34-22-10-11-27-25-23(22)18(2)24(19-14-28-29(3)15-19)30(25)16-33-12-13-35(4,5)6/h7-11,14-15H,12-13,16H2,1-6H3,(H,31,32).
What are the key properties of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 492.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 171635220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).