2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C23H30N4O4Si — CID 71236311

IUPAC2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)NC(=O)c1cccc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H30N4O4Si/c1-15(2)25-22(28)17-8-6-7-16(11-17)19-12-24-21-20(26-19)18(23(29)30)13-27(21)14-31-9-10-32(3,4)5/h6-8,11-13,15H,9-10,14H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyJITVXBJGUJKXDE-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.25
Rot. Bonds9

About 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71236311) has the molecular formula C23H30N4O4Si and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71236311
Molecular FormulaC23H30N4O4Si
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)NC(=O)c1cccc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H30N4O4Si/c1-15(2)25-22(28)17-8-6-7-16(11-17)19-12-24-21-20(26-19)18(23(29)30)13-27(21)14-31-9-10-32(3,4)5/h6-8,11-13,15H,9-10,14H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyJITVXBJGUJKXDE-UHFFFAOYSA-N
XLogP4.25
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 16062294
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CID 70817787
8-(2-Ethyl-6-methylbenzylamino)-3-hydroxymethyl-2-methylimidazo(1,2-a)pyridine-6-carboxamide
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2-[[1-(Pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
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US10138241, Example 58
CID 134328506
3-[[4-(Cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 171389869
3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
CID 46891049
ethyl 4-(2-fluoro-5-propionamidophenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705187
ethyl 4-(5-acrylamido-2-fluorophenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705188
5-(acetylamino)-2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole-7-carboxylic acid
CID 118760076
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 58824406
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 58824679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71236311) is 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)NC(=O)c1cccc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is JITVXBJGUJKXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4Si/c1-15(2)25-22(28)17-8-6-7-16(11-17)19-12-24-21-20(26-19)18(23(29)30)13-27(21)14-31-9-10-32(3,4)5/h6-8,11-13,15H,9-10,14H2,1-5H3,(H,25,28)(H,29,30).
What are the key properties of 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 454.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylcarbamoyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).