Analyte Name

5R-Rimegepant

CAS Number

2748275-33-2

Molecular Formula

C28H28F2N6O3

Molecular Weight

534.56

Accurate Mass

534.22

SMILES

O=C1N(C=2C(N1)=NC=CC2)C3CCN(C(O[C@H]4C=5C([C@H](N)[C@@H](CC4)C6=C(F)C(F)=CC=C6)=CC=CN5)=O)CC3

InChI

InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24+/m0/s1

IUPAC

(5R,6S,9R)-5-amino-6-(2,3-difluorophenyl)-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