Omarigliptin

C₁₇H₂₀F₂N₄O₃SCAS 1226781-44-7398.43 g/mol

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Aryl halide Ether Primary amine Tertiary amine

Properties

Molecular formula: C₁₇H₂₀F₂N₄O₃S
Molar mass: 398.43 g/mol
Exact mass: 398.1224 Da
logP: 1.14Crippen estimate
Polar surface area: 90.5 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 3
Stereocentres: R, R, Sin SMILES atom order

Hazards

Warning

H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P319, P501

Identifiers

CAS number

1226781-44-7

SMILES

CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2

InChIKey

MKMPWKUAHLTIBJ-ISTRZQFTSA-N

InChI

InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

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Names and synonyms

3 names

2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-, (2R,3S,5R)-
(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine
(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine

Work with Omarigliptin

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

tert-Butyl 2-(Methylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate1226781-82-335 % similar

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

Elsewhere

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