3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

C19H23F2N3O2Si — CID 135063517

IUPAC3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C19H23F2N3O2Si/c1-27(2,3)9-8-25-12-24-7-5-14-17(4-6-23-19(14)24)26-18-15(20)10-13(22)11-16(18)21/h4-7,10-11H,8-9,12,22H2,1-3H3
InChIKeyIYWJTLSEZOOQEO-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.00
Rot. Bonds7

About 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (PubChem CID 135063517) has the molecular formula C19H23F2N3O2Si and a molecular weight of 391.49 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
PubChem CID135063517
Molecular FormulaC19H23F2N3O2Si
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C19H23F2N3O2Si/c1-27(2,3)9-8-25-12-24-7-5-14-17(4-6-23-19(14)24)26-18-15(20)10-13(22)11-16(18)21/h4-7,10-11H,8-9,12,22H2,1-3H3
InChIKeyIYWJTLSEZOOQEO-UHFFFAOYSA-N
XLogP5.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (CID 135063517) is 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is C[Si](C)(C)CCOCn1ccc2c(Oc3c(F)cc(N)cc3F)ccnc21.
What is the InChIKey of 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The InChIKey is IYWJTLSEZOOQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2Si/c1-27(2,3)9-8-25-12-24-7-5-14-17(4-6-23-19(14)24)26-18-15(20)10-13(22)11-16(18)21/h4-7,10-11H,8-9,12,22H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline has a molecular weight of 391.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 135063517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).