Ripretinib
Properties
- Molecular formula
- C24H21BrFN5O2
- Molar mass
- 510.37 g/mol
- Exact mass
- 509.0863 Da
- logP
- 5.67Crippen estimate
- Polar surface area
- 88.0 Ų
- H-bond donors / acceptors
- 3 / 4
- Rotatable bonds
- 5
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
1442472-39-0SMILES
CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NCInChIKey
CEFJVGZHQAGLHS-UHFFFAOYSA-NInChI
InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.39 (s, 1H), 7.48 (dd, J = 7.7, 1.6 Hz, 2H), 7.46 (d, J(H,F) = 5.5 Hz, 1H), 7.45 (s, 1H), 7.29 (t, J = 7.7 Hz, 2H), 7.18 (d, J(H,F) = 8.8 Hz, 1H), 7.08 (tt, J = 7.7, 1.6 Hz, 1H), 6.58 (s, 1H), 5.00 (br s, 1H), 5.00 (br s, 1H), 3.60 (br s, 1H), 3.28 (q, J = 7.0 Hz, 2H), 2.88 (s, 3H), 1.14 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.3, 164.3, 158.6, 156.9 (d, J(C,F) = 245.0 Hz), 148.5, 144.1, 138.1, 136.6 (d, J(C,F) = 3.2 Hz), 128.8, 128.6, 124.0, 123.0, 122.8 (d, J(C,F) = 21.0 Hz), 121.1 (d, J(C,F) = 8.0 Hz), 120.3, 117.7 (d, J(C,F) = 21.0 Hz), 117.2 (d, J(C,F) = 8.0 Hz), 113.5, 99.6, 35.1, 26.0, 18.1.[M + H]+
[M + H]+ Calcd for C24H22BrFN5O2 510.0935[M + Na]+
[M + Na]+ Calcd for C24H21BrFN5NaO2 532.0755[M − H]−
[M − H]− Calcd for C24H20BrFN5O2 508.0790Elemental analysis
Anal. Calcd for C24H21BrFN5O2: C, 56.48; H, 4.15; N, 13.72.Weigh it out
Type any one amount. The others follow from the molar mass.