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1228666-58-7 molecular structure
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5-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ChemBase ID: 51667
Molecular Formular: C17H24FN3Si
Molecular Mass: 317.4764632
Monoisotopic Mass: 317.17235254
SMILES and InChIs

SMILES:
c1(cnc2c(c1C#N)ccn2[Si](C(C)C)(C(C)C)C(C)C)F
Canonical SMILES:
N#Cc1c(F)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C
InChI:
InChI=1S/C17H24FN3Si/c1-11(2)22(12(3)4,13(5)6)21-8-7-14-15(9-19)16(18)10-20-17(14)21/h7-8,10-13H,1-6H3
InChIKey:
KWBSNCOQUZARMS-UHFFFAOYSA-N

Cite this record

CBID:51667 http://www.chembase.cn/molecule-51667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
IUPAC Traditional name
5-fluoro-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
Synonyms
5-Fluoro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
5-Fluoro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]-pyridine-4-carbonitrile
5-Fluoro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CAS Number
1228666-58-7
MDL Number
MFCD16628252
PubChem SID
162056430
PubChem CID
49761621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.45  LogD (pH = 7.4) 4.45 
Log P 4.45  Molar Refractivity 86.1646 cm3
Polarizability 34.97206 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C17H24FN3Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001059 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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