YJYADCWPQMPYAU-UHFFFAOYSA-N

C₂₂H₂₃F₂N₅O₃Si — CID 67386109

About YJYADCWPQMPYAU-UHFFFAOYSA-N

YJYADCWPQMPYAU-UHFFFAOYSA-N (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 Name: YJYADCWPQMPYAU-UHFFFAOYSA-N
• PubChem CID: 67386109
• Molecular Formula: C₂₂H₂₃F₂N₅O₃Si
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: 2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21
• InChI: 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)
• InChIKey: YJYADCWPQMPYAU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YJYADCWPQMPYAU-UHFFFAOYSA-N?

The IUPAC name of YJYADCWPQMPYAU-UHFFFAOYSA-N (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 YJYADCWPQMPYAU-UHFFFAOYSA-N?

The canonical SMILES for YJYADCWPQMPYAU-UHFFFAOYSA-N is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21.

What is the InChIKey of YJYADCWPQMPYAU-UHFFFAOYSA-N?

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 YJYADCWPQMPYAU-UHFFFAOYSA-N?

YJYADCWPQMPYAU-UHFFFAOYSA-N 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 YJYADCWPQMPYAU-UHFFFAOYSA-N is sourced from PubChem (CID 67386109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67386109 — identifiers, structure, computed properties (public domain)

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