3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-1.5215 -4.2084 -0.0270 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 3.8772 0.0877 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -0.1175 2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.8523 2.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -1.4812 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -1.1959 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -3.1343 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -0.3913 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 2.0118 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 0.5441 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 1.1960 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 -0.0536 0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5241 0.2168 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9925 2.0750 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 0.0724 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 2.4547 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 0.4858 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 0.7635 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 -2.0267 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 -3.4027 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -1.8079 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -3.9056 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -0.9567 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 0.4604 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -1.4535 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 0.7804 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 1.5251 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 2.8219 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 2.9977 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 0.2818 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 1.4835 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 0.4231 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -0.7060 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 2.4660 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 2.5478 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 0.5053 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -1.0154 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 3.0180 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 3.1406 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8636 1.1479 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 -0.3990 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -2.0864 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 0.2229 3.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -4.9751 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -2.4620 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 -0.4609 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.3684 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 4.0022 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 42 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 46 1 0 0 0 0
9 26 1 0 0 0 0
9 29 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 45 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
4.2 InChI
InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
4.3 InChIKey
JGPXDNKSIXAZEQ-SBBZOCNPSA-N
4.4 Canonical SMILES
C1CC2CCC1C(C2NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)F)C(=O)O
4.5 Isomeric SMILES
C1CC2CCC1[C@@H]([C@H]2NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)F)C(=O)O
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)
