3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
6.1605 -1.7242 0.9305 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4802 -0.1522 0.2137 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -1.2271 -1.1919 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -2.1855 -0.0464 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7821 1.1370 0.6651 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 -1.1440 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 0.0005 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 0.0282 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 2.1447 0.6164 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 2.3258 -1.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 1.5890 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -1.2340 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 -1.2291 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 1.2696 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 1.1897 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 1.2130 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 1.0240 -0.9728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1686 -0.0878 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 0.5531 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 0.3142 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3578 -0.0098 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 -0.6760 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -1.3659 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 0.8424 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7307 0.3251 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 -1.8830 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9311 -1.0376 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 -1.2747 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 -2.1196 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -1.3318 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -2.0449 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 2.0865 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 1.4806 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 1.9436 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 1.6089 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 0.3127 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 -0.2174 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 1.3707 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 3.0164 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 2.6644 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 1.9047 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 -2.9439 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -1.4399 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 25 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 20 2 0 0 0 0
12 13 1 0 0 0 0
12 28 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 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
4.2 InChI
InChI=1S/C16H16F5N5O/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,5,11H,3-4,6-8,22H2/t11-/m1/s1
4.3 InChIKey
ABTMQWQGGARRSK-LLVKDONJSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=C(C=CC(=C3)F)F)N
4.5 Isomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=CC(=C3)F)F)N
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)
