Telotristat

C₂₅H₂₂ClF₃N₆O₃CAS 1033805-28-5546.94 g/mol

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Alkyl halide Aryl halide Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₂₅H₂₂ClF₃N₆O₃
Molar mass: 546.94 g/mol
Exact mass: 546.1394 Da
logP: 4.51Crippen estimate
Polar surface area: 142.2 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 8
Stereocentres: R, Sin SMILES atom order

Identifiers

CAS number

1033805-28-5

SMILES

CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N

InChIKey

NCLGDOBQAWBXRA-PGRDOPGGSA-N

InChI

InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1

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Names and synonyms

1 names

(2S)-2-Amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid, telotristat

Work with Telotristat

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

4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt1137608-69-569 % similar (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-838 % similar 4-Chloro-L-phenylalanine14173-39-838 % similar 4-Chloro-DL-phenylalanine7424-00-238 % similar 4-Chloro-D-phenylalanine hydrochloride147065-05-236 % similar 3-Chloro-D-phenylalanine80126-52-935 % similar 4-(Trifluoromethyl)-D-phenylalanine114872-99-033 % similar 4-(Trifluoromethyl)-L-phenylalanine114926-38-433 % similar

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

Elsewhere

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