Alpelisib

C₁₉H₂₂F₃N₅O₂SCAS 1217486-61-7441.47 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₁₉H₂₂F₃N₅O₂S
Molar mass: 441.47 g/mol
Exact mass: 441.1446 Da
logP: 4.90Crippen estimate
Polar surface area: 105.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation25% of notifiers
H360 May damage fertility or the unborn child25% of notifiers
H360D May damage the unborn child25% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure25% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure25% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P302+P352, P318, P319, P321, P332+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

1217486-61-7

SMILES

Cc1nc(N=C(O)N2CCC[C@H]2C(=N)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1

InChIKey

STUWGJZDJHPWGZ-LBPRGKRZSA-N

InChI

InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

Weigh it out

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

Names and synonyms

8 names

1,2-Pyrrolidinedicarboxamide, N1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-, (2S)-
(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxamide
(S)-Pyrrolidine-1,2-dicarboxylic acid 2-amide 1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-pyridin-4-yl]thiazol-2-yl]amide
BYL 719
(S)-Pyrrolidine-1,2- dicarboxylic acid 2-amide- 1-([4-methyl-5-[2-(2,2,2-trifluoro-l,l-dimethyl-ethyl)-pyridin-4- yl]-thiazol-2-yl]-amide)
NVP-BYL 719
(2S)-1-N-[4-Methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
Piqray

Work with Alpelisib

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

1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate35150-07-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook