Molecule ID: 146014768

IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzamide

Description: The molecule is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide.

SMILES: OC(=Nc1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)c(F)c2)c1

SELFIES: [O][C][=Branch2][Ring2][C][=N][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C33H30F3N3O3/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40)/p+2/t25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.8 Ų
- LogP: 5.8