3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.6996 -3.9588 -0.5101 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 4.6855 -0.4548 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 3.7112 1.3241 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 3.5897 0.8902 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -1.7090 2.4758 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -0.8586 -2.1750 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 -1.5221 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 1.1832 0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -0.0520 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -2.4109 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 0.9821 0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -0.9460 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1820 0.8358 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7992 2.3129 -0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2780 -0.0333 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -1.1959 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 -1.2808 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 3.5876 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 2.1494 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -1.2213 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -2.4033 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -1.5365 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 -1.1053 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -0.3718 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 -1.4411 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 -0.7392 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -1.6168 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 -1.1854 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9490 0.4822 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 0.3888 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0240 1.6797 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 2.4017 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 1.1240 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 2.0053 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 1.2905 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 3.0340 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 -1.2897 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 0.1597 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 -1.3252 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 0.1933 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -1.8168 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 -1.0689 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1808 -0.0777 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 1.3896 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6373 0.9530 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9602 1.3313 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3080 1.1655 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5257 2.6215 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9460 1.9211 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 20 1 0 0 0 0
10 21 2 0 0 0 0
11 30 2 0 0 0 0
12 20 2 0 0 0 0
12 30 1 0 0 0 0
13 29 1 0 0 0 0
13 31 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
4.2 InChI
InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
4.3 InChIKey
ZUZPCOQWSYNWLU-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)F
4.5 Isomeric SMILES
C[C@@H](C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)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)
