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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1228666-58-7
• MDL Number: MFCD16628252
• PubChem SID: 162056430
• PubChem CID: 49761621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.45
• LogD (pH = 7.4): 4.45
• Log P: 4.45
• Molar Refractivity: 86.1646 cm^3
• Polarizability: 34.97206 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H24FN3Si

DETAILS

Sigma Aldrich - ADE001059

Other Notes
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