2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C26H31FN6O5Si — CID 71280095

IUPAC2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(CC(=O)N4CCOCC4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C26H31FN6O5Si/c1-39(2,3)11-10-38-16-32-14-19(26(35)36)24-25(32)28-13-20(29-24)23-18-5-4-17(27)12-21(18)33(30-23)15-22(34)31-6-8-37-9-7-31/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,35,36)
InChIKeyKSGBXUTXGITRHZ-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.46
Rot. Bonds9

About 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280095) has the molecular formula C26H31FN6O5Si and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280095
Molecular FormulaC26H31FN6O5Si
Molecular Weight554.66 g/mol
Exact Mass554.21
IUPAC Name2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(CC(=O)N4CCOCC4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C26H31FN6O5Si/c1-39(2,3)11-10-38-16-32-14-19(26(35)36)24-25(32)28-13-20(29-24)23-18-5-4-17(27)12-21(18)33(30-23)15-22(34)31-6-8-37-9-7-31/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,35,36)
InChIKeyKSGBXUTXGITRHZ-UHFFFAOYSA-N
XLogP3.46
TPSA124.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280095) is 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(CC(=O)N4CCOCC4)c4cc(F)ccc34)cnc21.
What is the InChIKey of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is KSGBXUTXGITRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O5Si/c1-39(2,3)11-10-38-16-32-14-19(26(35)36)24-25(32)28-13-20(29-24)23-18-5-4-17(27)12-21(18)33(30-23)15-22(34)31-6-8-37-9-7-31/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 554.66 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).