5-(3,5-dichlorophenoxy)-N-(pyridin-4-yl)furan-2-carboxamide

• ChemBase ID: 172466
• Molecular Formular: C16H10Cl2N2O3
• Molecular Mass: 349.1682
• Monoisotopic Mass: 348.00684755
• SMILES: c1cc(oc1Oc1cc(cc(c1)Cl)Cl)C(=O)Nc1ccncc1
• Canonical SMILES: Clc1cc(cc(c1)Cl)Oc1ccc(o1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C16H10Cl2N2O3/c17-10-7-11(18)9-13(8-10)22-15-2-1-14(23-15)16(21)20-12-3-5-19-6-4-12/h1-9H,(H,19,20,21)
• InChIKey: FRDJJGSXDLUKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dichlorophenoxy)-N-(pyridin-4-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-(3,5-dichlorophenoxy)-N-(pyridin-4-yl)furan-2-carboxamide
• Synonyms: 5-(3,5-Dichlorophenoxy)-N-4-pyridinyl-2-furancarboxamide; MAC 1753

Database IDs

• CAS Number: 685830-90-4
• PubChem SID: 164228376
• PubChem CID: 2810641

CALCULATED PROPERTIES

• Acid pKa: 9.257992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.417192
• LogD (pH = 7.4): 3.6844313
• Log P: 3.7053723
• Molar Refractivity: 86.9292 cm^3
• Polarizability: 33.07209 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M105000

A non-peptide GnRH agent capable of inhibiting the effect of gonadotropin-releasing hormone. It is suitable for treating mammalian reproductive disorders and steroid hormone-dependent tumors as well as for regulating fertility, where suppression of gonado

REFERENCES

• Sawkar, A., et al.: Chem. Biol., 12, 1235 (2005)
• Maegawa, G., et al.: J. Biol. Chem., 282, 9150 (2005)
• Tribolo, S., et al.: J. Mol. Biol., 370, 964 (2005)
• Tropak, M.B., et al.: ChemBioChem., 9, 2650 (2005)