3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-0.3953 0.8239 -2.3177 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 0.4012 2.4466 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 4.1315 0.3169 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -0.1819 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -1.7565 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -0.2121 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -0.5276 -1.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 -0.0911 -2.2632 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -2.8466 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 -3.6854 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -4.2716 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 -0.4713 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -1.0116 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -0.5941 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 0.5255 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6655 -1.3900 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 0.1248 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -2.2618 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 1.0866 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.0969 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 0.6368 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 0.1298 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 0.5310 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -0.1197 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 1.8779 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 2.4390 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.2925 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 2.8346 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 3.4892 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9146 -2.6411 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -4.0129 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 -3.4847 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -4.4648 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 -4.9951 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 -1.9463 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4429 -1.6794 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0477 -0.5428 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 -2.2274 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5447 -0.1388 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 0.3420 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8946 1.0573 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8296 -2.5499 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 -3.1176 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 -2.1006 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 -0.9152 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -0.3780 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 2.2063 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 3.3185 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 4.4940 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 3.4966 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
15 22 2 0 0 0 0
15 25 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 26 2 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
4.2 InChI
InChI=1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29)
4.3 InChIKey
ZVBTZTQYHOXIBC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=C(C4=NN=C(N4C=C3F)C(C)(C)C)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)
