3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-0.8556 2.7959 -2.5597 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1904 1.7299 -2.3389 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.9807 -2.4878 1.9734 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0105 -3.2590 1.4962 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2245 -1.6538 2.9474 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -4.1198 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -2.1104 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -0.3159 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3707 -1.5297 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 1.5057 0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 2.0960 1.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 3.4451 2.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 3.3089 1.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 1.2226 -1.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 0.8420 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 -0.0704 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 0.5134 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8645 0.1963 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6917 -2.0903 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 -2.0815 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 1.0436 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 1.8415 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6113 -3.6137 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 -3.6051 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -0.8312 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 1.0903 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 2.8832 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 1.9358 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 0.2897 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3768 3.0243 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 1.9805 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 0.3347 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.1800 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 -3.0768 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 0.4956 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 0.3480 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 -0.5956 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5544 -1.0840 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3004 0.8167 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6877 -0.6220 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5609 0.3282 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 -2.1009 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2578 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7673 0.3223 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4269 -1.7844 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 -1.7269 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 -1.7435 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 -1.7803 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9544 -3.9627 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6059 -4.0351 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 -4.0188 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -3.9606 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.5239 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -0.9198 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 2.5662 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -0.3749 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0986 3.5445 2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -0.3151 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 2.9218 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 4.0473 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -4.0316 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 -3.2052 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -2.7886 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 1.8624 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 1.5320 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -0.9977 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6779 -0.9903 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4431 0.6881 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 39 1 0 0 0 0
3 42 1 0 0 0 0
4 42 1 0 0 0 0
5 42 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 34 1 0 0 0 0
8 35 2 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 30 2 0 0 0 0
12 27 2 0 0 0 0
12 30 1 0 0 0 0
13 27 1 0 0 0 0
13 59 1 0 0 0 0
13 60 1 0 0 0 0
14 33 1 0 0 0 0
14 35 1 0 0 0 0
14 64 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 65 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
36 37 1 0 0 0 0
36 39 2 0 0 0 0
37 38 2 0 0 0 0
37 66 1 0 0 0 0
38 40 1 0 0 0 0
38 42 1 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
4.2 InChI
InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40)
4.3 InChIKey
GZPJCJKUZPUFAL-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5
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)
