6-chloro-2,4-bis(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 80903
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: n1c(c(c(cc1Cl)N1CCCC1)C#N)N1CCCC1
• Canonical SMILES: N#Cc1c(cc(nc1N1CCCC1)Cl)N1CCCC1
• InChI: InChI=1S/C14H17ClN4/c15-13-9-12(18-5-1-2-6-18)11(10-16)14(17-13)19-7-3-4-8-19/h9H,1-8H2
• InChIKey: LMWHGSOTPHQWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,4-bis(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2,4-bis(pyrrolidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-Chloro-2,4-di(1-pyrrolidinyl)nicotinonitrile

Database IDs

• MDL Number: MFCD01566059
• PubChem SID: 162068022
• PubChem CID: 2776727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0572672
• LogD (pH = 7.4): 3.058022
• Log P: 3.0580316
• Molar Refractivity: 79.7415 cm^3
• Polarizability: 28.75906 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true