1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea

• ChemBase ID: 4650
• Molecular Formular: C22H16F2N4O3
• Molecular Mass: 422.3842464
• Monoisotopic Mass: 422.11904683
• SMILES: Fc1ccc(cc1)CC(=O)NC(=O)Nc1cc(F)c(cc1)Oc1ccnc2c1cc[nH]2
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
• InChIKey: BMPOCDJEXAXXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea
• IUPAC Traditional name: 1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea
• Synonyms: 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

Database IDs

• PubChem SID: 99443468; 160968082
• PubChem CID: 11560856

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: 3.99
• LOG S: -5.3
• Solubility (Water): 2.10e-03 g/l

JChem

• Log P: 3.7346015
• Molar Refractivity: 109.4413 cm^3
• Polarizability: 41.210182 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.632873
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6226022
• LogD (pH = 7.4): 3.7327008

DETAILS

DrugBank - DB06997

Drug information: experimental