5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

• ChemBase ID: 65681
• Molecular Formular: C8H3FIN3
• Molecular Mass: 287.0323932
• Monoisotopic Mass: 286.93557333
• SMILES: c1(cnc2c(c1C#N)c(c[nH]2)I)F
• Canonical SMILES: N#Cc1c(F)cnc2c1c(I)c[nH]2
• InChI: InChI=1S/C8H3FIN3/c9-5-2-12-8-7(4(5)1-11)6(10)3-13-8/h2-3H,(H,12,13)
• InChIKey: PWBYLJNSRUKWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• IUPAC Traditional name: 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• Synonyms: 5-Fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD20487094
• PubChem SID: 162031420
• PubChem CID: 71299157

CALCULATED PROPERTIES

• Acid pKa: 12.866049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.14954
• LogD (pH = 7.4): 2.1495385
• Log P: 2.14954
• Molar Refractivity: 54.2407 cm^3
• Polarizability: 20.851284 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false