2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H23F2N5O3Si — CID 67386109

IUPAC2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21
InChIInChI=1S/C22H23F2N5O3Si/c1-33(2,3)7-6-32-13-29-10-15(22(30)31)20-21(29)25-9-17(27-20)18-11-28(12-26-18)19-8-14(23)4-5-16(19)24/h4-5,8-12H,6-7,13H2,1-3H3,(H,30,31)
InChIKeyYJYADCWPQMPYAU-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.57
Rot. Bonds8

About 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 67386109) has the molecular formula C22H23F2N5O3Si and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID67386109
Molecular FormulaC22H23F2N5O3Si
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21
InChIInChI=1S/C22H23F2N5O3Si/c1-33(2,3)7-6-32-13-29-10-15(22(30)31)20-21(29)25-9-17(27-20)18-11-28(12-26-18)19-8-14(23)4-5-16(19)24/h4-5,8-12H,6-7,13H2,1-3H3,(H,30,31)
InChIKeyYJYADCWPQMPYAU-UHFFFAOYSA-N
XLogP4.57
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 67386109) is 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21.
What is the InChIKey of 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is YJYADCWPQMPYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3Si/c1-33(2,3)7-6-32-13-29-10-15(22(30)31)20-21(29)25-9-17(27-20)18-11-28(12-26-18)19-8-14(23)4-5-16(19)24/h4-5,8-12H,6-7,13H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 67386109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).