Trelagliptin succinate

C22H26FN5O6CAS 1029877-94-8475.48 g/mol

Open in Covalent MOL file
NONOFNNH2NOOHOHO
Aryl halideCarboxylic acidNitrilePrimary amineTertiary 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 Ų
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.

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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 Diammonium succinate2226-88-2Salt Disodium succinate150-90-3Salt Mexidol127464-43-1Salt Solifenacin succinate242478-38-2Salt 1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1)183388-64-9Salt

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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