Entrectinib

C31H34F2N6O2CAS 1108743-60-7560.65 g/mol

Open in Covalent MOL file
NNONHNNHFFNHO
Aryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C31H34F2N6O2
Molar mass
560.65 g/mol
Exact mass
560.2711 Da
logP
4.45Crippen estimate
Polar surface area
88.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1108743-60-7
SMILES
CN1CCN(c2ccc(C(=O)N=c3[nH][nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey
HAYYBYPASCDWEQ-UHFFFAOYSA-N
InChI
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.57 (d, J = 7.7 Hz, 1H), 7.06 (d, J = 1.6 Hz, 1H), 6.90 (dd, J = 7.7, 1.6 Hz, 1H), 6.76 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 2H), 6.67 (tt, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.47 (d, J = 7.7 Hz, 1H), 6.12 (dd, J = 7.7, 1.6 Hz, 1H), 6.00 (d, J = 1.6 Hz, 1H), 3.99 (s, 2H), 3.63 (t, J = 7.0 Hz, 4H), 3.60 (br s, 1H), 3.60 (br s, 1H), 3.58 (quint, J = 7.0 Hz, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.22 (s, 3H), 1.94 (q, J = 7.0 Hz, 4H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 164.3 (dd, J(C,F) = 245.0, 8.0 Hz), 162.0, 154.9, 148.9, 145.9 (t, J(C,F) = 8.0 Hz), 144.2, 132.8, 128.7, 127.8, 126.2, 121.3, 112.2, 109.0 (dd, J(C,F) = 21.0, 3.2 Hz), 105.5, 101.5, 97.0 (t, J(C,F) = 21.0 Hz), 96.7, 66.7, 65.6, 54.5, 50.0, 41.9, 39.8, 32.6.
[M + H]+
[M + H]+ Calcd for C31H35F2N6O2 561.2784
[M + Na]+
[M + Na]+ Calcd for C31H34F2N6NaO2 583.2604
[M − H]−
[M − H]− Calcd for C31H33F2N6O2 559.2639
Elemental analysis
Anal. Calcd for C31H34F2N6O2: C, 66.41; H, 6.11; N, 14.99.

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Names and synonyms

10 names
  • Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-
  • N-[5-[(3,5-Difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamide
  • RXDX 101
  • NMS-E 628
  • Rozlytrek
  • NMS-E628
  • RXDX-101
  • RG 6268
  • RG6268
  • RG-6268

Work with Entrectinib

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-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate1034975-62-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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