N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

• ChemBase ID: 312747
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(cc(cc(c1)CCc1cc(n[nH]1)NC(=O)c1ccc(cc1)N1C[C@@H](N[C@@H](C1)C)C)OC)OC
• Canonical SMILES: COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC
• InChI: InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
• InChIKey: VRQMAABPASPXMW-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
• IUPAC Traditional name: N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
• Synonyms: AZD4547

Database IDs

• CAS Number: 1035270-39-3

CALCULATED PROPERTIES

• Acid pKa: 13.744802
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2946961
• LogD (pH = 7.4): 2.7308643
• Log P: 4.3541517
• Molar Refractivity: 136.9101 cm^3
• Polarizability: 50.888374 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: FGFR

Product Information

• Salt Data: Free Base