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

• ChemBase ID: 222970
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)NC(C)C
• InChI: InChI=1S/C22H27N5O3/c1-12(2)23-22(29)15-11-26(3)18(19(15)30-5)20-25-16-10-14(8-9-17(16)27(20)4)24-21(28)13-6-7-13/h8-13H,6-7H2,1-5H3,(H,23,29)(H,24,28)
• InChIKey: WYVXCJRVKMRPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278880
• PubChem CID: 45490611

CALCULATED PROPERTIES

• Acid pKa: 13.231597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4032378
• LogD (pH = 7.4): 2.4385746
• Log P: 2.4390464
• Molar Refractivity: 126.3677 cm^3
• Polarizability: 44.84701 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds