2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid

C21H24F3N3O3Si — CID 140769607

IUPAC2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(Cc3cc(C(=O)O)ccn3)cnc21
InChIInChI=1S/C21H24F3N3O3Si/c1-31(2,3)7-6-30-13-27-18(21(22,23)24)11-16-8-14(12-26-19(16)27)9-17-10-15(20(28)29)4-5-25-17/h4-5,8,10-12H,6-7,9,13H2,1-3H3,(H,28,29)
InChIKeyMOQJWMFBVJJEFO-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.05
Rot. Bonds8

About 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid

2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 140769607) has the molecular formula C21H24F3N3O3Si and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid
PubChem CID140769607
Molecular FormulaC21H24F3N3O3Si
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(Cc3cc(C(=O)O)ccn3)cnc21
InChIInChI=1S/C21H24F3N3O3Si/c1-31(2,3)7-6-30-13-27-18(21(22,23)24)11-16-8-14(12-26-19(16)27)9-17-10-15(20(28)29)4-5-25-17/h4-5,8,10-12H,6-7,9,13H2,1-3H3,(H,28,29)
InChIKeyMOQJWMFBVJJEFO-UHFFFAOYSA-N
XLogP5.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.05
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-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid (CID 140769607) is 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid is C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(Cc3cc(C(=O)O)ccn3)cnc21.
What is the InChIKey of 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is MOQJWMFBVJJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3Si/c1-31(2,3)7-6-30-13-27-18(21(22,23)24)11-16-8-14(12-26-19(16)27)9-17-10-15(20(28)29)4-5-25-17/h4-5,8,10-12H,6-7,9,13H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid?
2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 140769607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).