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

C14H18F3N3O3Si — CID 89453202

IUPAC2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C(F)(F)F)cnc21
InChIInChI=1S/C14H18F3N3O3Si/c1-24(2,3)5-4-23-8-20-7-9(13(21)22)11-12(20)18-6-10(19-11)14(15,16)17/h6-7H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyRHRPVSUHBISVMT-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.46
Rot. Bonds6

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

2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 89453202) has the molecular formula C14H18F3N3O3Si and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID89453202
Molecular FormulaC14H18F3N3O3Si
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C(F)(F)F)cnc21
InChIInChI=1S/C14H18F3N3O3Si/c1-24(2,3)5-4-23-8-20-7-9(13(21)22)11-12(20)18-6-10(19-11)14(15,16)17/h6-7H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyRHRPVSUHBISVMT-UHFFFAOYSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 89453202) is 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C(F)(F)F)cnc21.
What is the InChIKey of 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is RHRPVSUHBISVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3Si/c1-24(2,3)5-4-23-8-20-7-9(13(21)22)11-12(20)18-6-10(19-11)14(15,16)17/h6-7H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 89453202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).