Ticagrelor

C₂₃H₂₈F₂N₆O₄SCAS 274693-27-5522.57 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Secondary amine Sulfide

Properties

Molecular formula: C₂₃H₂₈F₂N₆O₄S
Molar mass: 522.57 g/mol
Exact mass: 522.1861 Da
logP: 2.01Crippen estimate
Polar surface area: 138.4 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 10
Stereocentres: R, S, R, S, S, Sin SMILES atom order

Hazards

Warning

H319 Causes serious eye irritation90.1% of notifiers
H411 Toxic to aquatic life with long lasting effects95.8% of notifiers

Aggregated from 71 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, P501

Identifiers

CAS number

274693-27-5

SMILES

CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1

InChIKey

OEKWJQXRCDYSHL-FNOIDJSQSA-N

InChI

InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

Weigh it out

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

Names and synonyms

10 names

1,2-Cyclopentanediol, 3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
AZD 6140
AR-C 126532XX
Brilinta
Brilique
Triafluocyl
Possia
AZD6140
AZD-6140

Work with Ticagrelor

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

2-[[(3As,4R,6S,6ar)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-D]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[D][1,3]dioxol-6-yl]oxy]ethanol274693-26-478 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook