2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C20H22FN5O3Si — CID 71280158

IUPAC2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3n[nH]c4cc(F)ccc34)cnc21
InChIInChI=1S/C20H22FN5O3Si/c1-30(2,3)7-6-29-11-26-10-14(20(27)28)18-19(26)22-9-16(23-18)17-13-5-4-12(21)8-15(13)24-25-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyRSPPBNKFPMWPMS-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.12
Rot. Bonds7

About 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280158) has the molecular formula C20H22FN5O3Si and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280158
Molecular FormulaC20H22FN5O3Si
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3n[nH]c4cc(F)ccc34)cnc21
InChIInChI=1S/C20H22FN5O3Si/c1-30(2,3)7-6-29-11-26-10-14(20(27)28)18-19(26)22-9-16(23-18)17-13-5-4-12(21)8-15(13)24-25-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyRSPPBNKFPMWPMS-UHFFFAOYSA-N
XLogP4.12
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280158) is 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3n[nH]c4cc(F)ccc34)cnc21.
What is the InChIKey of 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is RSPPBNKFPMWPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3Si/c1-30(2,3)7-6-29-11-26-10-14(20(27)28)18-19(26)22-9-16(23-18)17-13-5-4-12(21)8-15(13)24-25-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).