Analyte Name

Desfluoro Rimegepant

Molecular Formula

C28H29FN6O3

Molecular Weight

516.58

Accurate Mass

516.23

SMILES

O=C1N(C2CCN(CC2)C(O[C@H]3C4=NC=CC=C4[C@H]([C@H](C5=CC=CC(F)=C5)CC3)N)=O)C6=CC=CN=C6N1

InChI

InChI=1S/C28H29FN6O3/c29-18-5-1-4-17(16-18)20-8-9-23(25-21(24(20)30)6-2-12-31-25)38-28(37)34-14-10-19(11-15-34)35-22-7-3-13-32-26(22)33-27(35)36/h1-7,12-13,16,19-20,23-24H,8-11,14-15,30H2,(H,32,33,36)/t20-,23+,24-/m0/s1

IUPAC

(5S,6S,9R)-5-Amino-6-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

Country of Origin

CANADA

Product Format

Neat