2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

• ChemBase ID: 5190
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1cc(nc(c1)n1cc(cc1)CC(=O)O)n1c2c(cn1)ccc(c2)NC(C)C
• Canonical SMILES: CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C
• InChI: InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
• InChIKey: BBYRUZKRFAIQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
• IUPAC Traditional name: (1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid
• Synonyms: [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

Database IDs

• PubChem SID: 99444017; 160968620
• PubChem CID: 16224058

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8526769
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.86436385
• LogD (pH = 7.4): -0.83380127
• Log P: 1.6103245
• Molar Refractivity: 117.4818 cm^3
• Polarizability: 40.61448 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.35
• Solubility (Water): 1.67e-01 g/l

DETAILS

DrugBank - DB07546

Drug information: experimental