5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222836
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C
• InChI: InChI=1S/C20H23N5O3/c1-21-20(27)13-10-24(2)16(17(13)28-4)18-23-14-9-12(7-8-15(14)25(18)3)22-19(26)11-5-6-11/h7-11H,5-6H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: FATKNGRYLBEUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-cyclopropaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278746
• PubChem CID: 45490513

CALCULATED PROPERTIES

• Acid pKa: 13.117392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6298513
• LogD (pH = 7.4): 1.6651913
• Log P: 1.6656632
• Molar Refractivity: 117.2003 cm^3
• Polarizability: 41.16549 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds