chempirical

Rimegepant

C28H28F2N6O3CAS 1289023-67-1534.57 g/mol

Open in Covalent MOL file
NH2NOONNOHNNFF
Aryl halideCarbamatePhenolPrimary amine

Properties

Molecular formula
C28H28F2N6O3
Molar mass
534.57 g/mol
Exact mass
534.2191 Da
logP
4.90Crippen estimate
Polar surface area
119.4 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
3
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
1289023-67-1
SMILES
N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(O)nc4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey
KRNAOFGYEFKHPB-ANJVHQHFSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1-Piperidinecarboxylic acid, 4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-, (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl ester
  • BMS 927711
  • Nurtec ODT
  • Nurtec

Work with Rimegepant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(6S,9R)-6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[B]pyridin-5-one1190363-46-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook