4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline

C19H22BrF2N3O2Si — CID 142494847

IUPAC4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C19H22BrF2N3O2Si/c1-28(2,3)7-6-26-11-25-10-13(20)17-16(4-5-24-19(17)25)27-18-14(21)8-12(23)9-15(18)22/h4-5,8-10H,6-7,11,23H2,1-3H3
InChIKeyYQSAXMDQHYIJLL-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.76
Rot. Bonds7

About 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline

4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline (PubChem CID 142494847) has the molecular formula C19H22BrF2N3O2Si and a molecular weight of 470.39 g/mol. Its IUPAC name is 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
PubChem CID142494847
Molecular FormulaC19H22BrF2N3O2Si
Molecular Weight470.39 g/mol
Exact Mass469.06
IUPAC Name4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C19H22BrF2N3O2Si/c1-28(2,3)7-6-26-11-25-10-13(20)17-16(4-5-24-19(17)25)27-18-14(21)8-12(23)9-15(18)22/h4-5,8-10H,6-7,11,23H2,1-3H3
InChIKeyYQSAXMDQHYIJLL-UHFFFAOYSA-N
XLogP5.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.76
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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Related Compounds

3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
CID 142518647
2-[[3-bromo-4-(3-fluoro-4-methylphenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 174084948
2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile
CID 142518592
phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate
CID 167614825
1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one
CID 167536875
2-[[4-(2,6-difluoro-4-iodophenoxy)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 146992251
4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2,5-difluoroaniline
CID 168833190
phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate
CID 142494673
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 142518616
1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea
CID 142494706
N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
CID 142518449
3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
CID 137435319

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline?
The IUPAC name of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline (CID 142494847) is 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline.
What is the SMILES notation for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline?
The canonical SMILES for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(N)cc3F)ccnc21.
What is the InChIKey of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline?
The InChIKey is YQSAXMDQHYIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O2Si/c1-28(2,3)7-6-26-11-25-10-13(20)17-16(4-5-24-19(17)25)27-18-14(21)8-12(23)9-15(18)22/h4-5,8-10H,6-7,11,23H2,1-3H3.
What are the key properties of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline?
4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline has a molecular weight of 470.39 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline is sourced from PubChem (CID 142494847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).