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

C20H25F2N3O2Si — CID 142494598

IUPAC3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESCc1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(N)cc3F)c12
InChIInChI=1S/C20H25F2N3O2Si/c1-13-11-25(12-26-7-8-28(2,3)4)20-18(13)17(5-6-24-20)27-19-15(21)9-14(23)10-16(19)22/h5-6,9-11H,7-8,12,23H2,1-4H3
InChIKeyFGGXUKQNFALYHY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.31
Rot. Bonds7

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

3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (PubChem CID 142494598) has the molecular formula C20H25F2N3O2Si and a molecular weight of 405.52 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
PubChem CID142494598
Molecular FormulaC20H25F2N3O2Si
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESCc1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(N)cc3F)c12
InChIInChI=1S/C20H25F2N3O2Si/c1-13-11-25(12-26-7-8-28(2,3)4)20-18(13)17(5-6-24-20)27-19-15(21)9-14(23)10-16(19)22/h5-6,9-11H,7-8,12,23H2,1-4H3
InChIKeyFGGXUKQNFALYHY-UHFFFAOYSA-N
XLogP5.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.31
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-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (CID 142494598) is 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is Cc1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(N)cc3F)c12.
What is the InChIKey of 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The InChIKey is FGGXUKQNFALYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2Si/c1-13-11-25(12-26-7-8-28(2,3)4)20-18(13)17(5-6-24-20)27-19-15(21)9-14(23)10-16(19)22/h5-6,9-11H,7-8,12,23H2,1-4H3.
What are the key properties of 3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline has a molecular weight of 405.52 g/mol, XLogP of 5.31, 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-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 142494598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).