5-[5-(3-fluorobenzamido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 223066
• Molecular Formular: C24H24FN5O3
• Molecular Mass: 449.4774632
• Monoisotopic Mass: 449.18631787
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2cc(F)ccc2)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1cccc(c1)F)C)C(=O)N(C)C
• InChI: InChI=1S/C24H24FN5O3/c1-28(2)24(32)17-13-29(3)20(21(17)33-5)22-27-18-12-16(9-10-19(18)30(22)4)26-23(31)14-7-6-8-15(25)11-14/h6-13H,1-5H3,(H,26,31)
• InChIKey: JWDFTZRERHICQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(3-fluorobenzamido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-[5-(3-fluorobenzamido)-1-methyl-1,3-benzodiazol-2-yl]-4-methoxy-N,N,1-trimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278976
• PubChem CID: 45490669

CALCULATED PROPERTIES

• Acid pKa: 10.523025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0719173
• LogD (pH = 7.4): 3.1056516
• Log P: 3.1064196
• Molar Refractivity: 135.5847 cm^3
• Polarizability: 47.437763 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds