Trelagliptin succinate

C₂₂H₂₆FN₅O₆CAS 1029877-94-8475.48 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitrile Primary amine Tertiary amine

Properties

Molecular formula: C₂₂H₂₆FN₅O₆
Molar mass: 475.48 g/mol
Exact mass: 475.1867 Da
logP: 0.47Crippen estimate
Polar surface area: 171.6 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1029877-94-8

SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N.C(CC(=O)O)C(=O)O

InChIKey

OGCNTTUPLQTBJI-XFULWGLBSA-N

InChI

InChI=1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1

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Work with Trelagliptin succinate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Succinic acid110-15-6Free acid Trelagliptin865759-25-7Free base 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-hydroxypiperidine-succinic acid copolymer70198-29-7Salt Donormil562-10-7Salt Sumatriptan succinate103628-48-4Salt Loxapine succinate27833-64-3Salt Metoprolol succinate98418-47-4Salt Mexidol127464-43-1Salt Disodium succinate150-90-3Salt 1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1)183388-64-9Salt Diammonium succinate2226-88-2Salt Solifenacin succinate242478-38-2Salt

Similar compounds

Alogliptin850649-61-570 % similar Alogliptin benzoate850649-62-667 % similar Linagliptin668270-12-032 % similar

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

Elsewhere

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