2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C20H22F3N3O3Si — CID 71236203

IUPAC2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C20H22F3N3O3Si/c1-30(2,3)9-8-29-12-26-11-15(19(27)28)17-18(26)24-10-16(25-17)13-4-6-14(7-5-13)20(21,22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyMOVAIECGDPHBRZ-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.13
Rot. Bonds7

About 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71236203) has the molecular formula C20H22F3N3O3Si and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71236203
Molecular FormulaC20H22F3N3O3Si
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C20H22F3N3O3Si/c1-30(2,3)9-8-29-12-26-11-15(19(27)28)17-18(26)24-10-16(25-17)13-4-6-14(7-5-13)20(21,22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyMOVAIECGDPHBRZ-UHFFFAOYSA-N
XLogP5.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71236203) is 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc21.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is MOVAIECGDPHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3Si/c1-30(2,3)9-8-29-12-26-11-15(19(27)28)17-18(26)24-10-16(25-17)13-4-6-14(7-5-13)20(21,22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71236203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).