3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
7.0564 1.0451 0.3037 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 1.7350 -0.3001 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 0.9503 1.7150 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -0.1070 -2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -0.9562 -0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 0.6729 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 2.5652 0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -0.8869 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 1.8052 0.5097 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -0.3813 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -1.9005 0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5912 -0.8776 -0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2708 -1.5411 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.7325 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -1.9816 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 0.4330 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -0.6150 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 -3.0070 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 1.6171 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 1.9617 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 -0.0892 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 0.5351 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 2.5006 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -1.3950 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4135 -0.5931 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 -1.5537 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 0.7966 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -2.8894 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -1.3143 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 -0.7848 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 -2.4189 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.5250 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 0.2322 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -1.0147 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -2.2707 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -2.7138 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -3.1131 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -3.9899 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 1.8418 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6735 -1.2737 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 3.5366 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 -2.1615 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -1.3360 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 -0.7075 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8066 -0.2269 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8946 -2.3985 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 40 1 0 0 0 0
9 22 1 0 0 0 0
9 23 2 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
4.2 InChI
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
4.3 InChIKey
WYQFJHHDOKWSHR-MNOVXSKESA-N
4.4 Canonical SMILES
CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
4.5 Isomeric SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
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)
