3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate

C42H52Br2N6O6Si2 — CID 158782899

IUPAC3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1c(-c2cccc(C(=O)O)c2)cc2nc(Br)cnc21
InChIInChI=1S/C23H30BrN3O3Si.C19H22BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6;1-27(2,3)8-7-26-12-23-16(10-15-18(23)21-11-17(20)22-15)13-5-4-6-14(9-13)19(24)25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,9-11H,7-8,12H2,1-3H3,(H,24,25)
InChIKeyIRHRUEPUYLWPNK-UHFFFAOYSA-N
MW952.89 g/mol
LogP11.00
Rot. Bonds14

About 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate

3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate (PubChem CID 158782899) has the molecular formula C42H52Br2N6O6Si2 and a molecular weight of 952.89 g/mol. Its IUPAC name is 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate.

Molecular Properties

Compound Name3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
PubChem CID158782899
Molecular FormulaC42H52Br2N6O6Si2
Molecular Weight952.89 g/mol
Exact Mass950.19
IUPAC Name3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1c(-c2cccc(C(=O)O)c2)cc2nc(Br)cnc21
InChIInChI=1S/C23H30BrN3O3Si.C19H22BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6;1-27(2,3)8-7-26-12-23-16(10-15-18(23)21-11-17(20)22-15)13-5-4-6-14(9-13)19(24)25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,9-11H,7-8,12H2,1-3H3,(H,24,25)
InChIKeyIRHRUEPUYLWPNK-UHFFFAOYSA-N
XLogP11.00
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.89
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate with MolForge

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Related Compounds

tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
CID 58382442
tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 123227882
5-(3-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 162469151
3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]benzoic acid
CID 166022038
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140807224
tert-butyl azulene-5-carboxylate
CID 67371592
4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
CID 170634931
benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 66820472
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462126
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The IUPAC name of 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate (CID 158782899) is 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate.
What is the SMILES notation for 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The canonical SMILES for 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1c(-c2cccc(C(=O)O)c2)cc2nc(Br)cnc21.
What is the InChIKey of 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The InChIKey is IRHRUEPUYLWPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3Si.C19H22BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6;1-27(2,3)8-7-26-12-23-16(10-15-18(23)21-11-17(20)22-15)13-5-4-6-14(9-13)19(24)25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,9-11H,7-8,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate has a molecular weight of 952.89 g/mol, XLogP of 11.00, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate is sourced from PubChem (CID 158782899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).