Telotristat

C25H22ClF3N6O3CAS 1033805-28-5546.94 g/mol

Open in Covalent MOL file
NNClFFFONNOOHH2NNH2
Alkyl halideAryl halideCarboxylic acidEtherPrimary 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 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
8
Stereocentres
R, Sin 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
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.67 (d, J = 7.7 Hz, 2H), 7.42 (d, J = 7.7 Hz, 2H), 7.37 (d, J = 1.6 Hz, 1H), 7.32 (m, J = 7.7 Hz, 1H), 7.27 (m, J = 7.7, 1.6 Hz, 1H), 7.25 (d, J = 2.2 Hz, 1H), 6.91 (q, J(H,F) = 9.0 Hz, 1H), 6.60 (s, 1H), 6.04 (d, J = 2.2 Hz, 1H), 4.24 (t, J = 7.0 Hz, 1H), 3.60 (br s, 2H), 3.17 (d, J = 7.0 Hz, 2H), 2.55 (s, 3H), 1.20 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 189.6, 178.1, 178.0, 171.7, 148.0, 143.1, 140.2, 138.6, 135.0, 130.9 (q, J(C,F) = 3.8 Hz), 129.2, 129.0, 128.3, 127.2, 125.9, 125.5 (q, J(C,F) = 272.0 Hz), 120.8, 105.8, 96.4, 92.3 (q, J(C,F) = 29.0 Hz), 57.8, 39.7, 23.2.
[M + H]+
[M + H]+ Calcd for C25H23ClF3N6O3 547.1467
[M + Na]+
[M + Na]+ Calcd for C25H22ClF3N6NaO3 569.1286
[M − H]−
[M − H]− Calcd for C25H21ClF3N6O3 545.1321
Elemental analysis
Anal. Calcd for C25H22ClF3N6O3: C, 54.90; H, 4.05; N, 15.37.

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Names and synonyms

1 name
  • (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

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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-L-phenylalanine80126-51-835 % similar 3-Chloro-D-phenylalanine80126-52-935 % similar 4-(Trifluoromethyl)-D-phenylalanine114872-99-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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