2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H23F2N5O3Si — CID 71279589

IUPAC2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2cc(F)c(F)cc21
InChIInChI=1S/C21H23F2N5O3Si/c1-27-17-8-15(23)14(22)7-12(17)18(26-27)16-9-24-20-19(25-16)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyNWGFKJNYVLFCTL-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.27
Rot. Bonds7

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

2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71279589) has the molecular formula C21H23F2N5O3Si and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71279589
Molecular FormulaC21H23F2N5O3Si
Molecular Weight459.53 g/mol
Exact Mass459.15
IUPAC Name2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2cc(F)c(F)cc21
InChIInChI=1S/C21H23F2N5O3Si/c1-27-17-8-15(23)14(22)7-12(17)18(26-27)16-9-24-20-19(25-16)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyNWGFKJNYVLFCTL-UHFFFAOYSA-N
XLogP4.27
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.27
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-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71279589) is 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2cc(F)c(F)cc21.
What is the InChIKey of 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is NWGFKJNYVLFCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3Si/c1-27-17-8-15(23)14(22)7-12(17)18(26-27)16-9-24-20-19(25-16)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30).
What are the key properties of 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71279589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).