3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-7.3144 -1.1316 -0.9583 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 -3.0350 1.0140 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 -2.7381 1.2597 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 -3.3890 -0.6586 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 0.6681 0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 3.1797 0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 0.9931 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 1.0067 -0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 -2.9836 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5069 -0.8430 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 -3.4906 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 1.8453 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 2.0387 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 0.4983 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.9301 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.3917 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 1.9757 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 0.1608 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 2.9500 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 1.5938 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.2088 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 4.4662 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 0.8905 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 -1.6227 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 -2.4049 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 0.4601 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -0.4359 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 1.5313 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1192 -1.1216 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0292 0.8456 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1684 -0.4809 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 -2.5399 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 2.6251 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 3.0127 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 1.2791 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.3254 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 0.3681 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 1.9865 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 2.7761 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 1.1126 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -0.6035 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 3.7483 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 4.4541 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 4.6545 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 5.2440 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 -2.5412 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9560 1.1654 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -0.9369 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1939 -3.6258 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 2.5600 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8456 1.3430 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
7 20 1 0 0 0 0
8 18 2 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 49 1 0 0 0 0
10 24 1 0 0 0 0
10 26 2 0 0 0 0
11 25 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
4.2 InChI
InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)
4.3 InChIKey
FYXRSVDHGLUMHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(N=C1C2CCN(CC2)C3=NC=NC4=C3C=NN4)C5=CC(=C(C=C5)F)C(F)(F)F
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
