Molecule ID: 54674461

IUPAC Name: methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

Description: The molecule is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.

SMILES: COC(O)=Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)[nH]c1=N

SELFIES: [C][O][C][Branch1][C][O][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][=C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][#Branch1][NH1][C][Ring2][Ring1][=Branch2][=N]

InChI: InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 1.5