3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.3827 0.9514 2.6113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7086 1.7695 -2.6109 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 3.3547 2.1900 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 -0.7214 -0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -0.8210 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 1.2551 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -2.1014 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -3.7158 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -3.1226 0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 0.2441 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 0.3128 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 0.1550 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 1.4202 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 1.2689 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.6541 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -1.9181 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -2.7687 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -2.2016 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -1.2986 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -3.3860 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -1.6021 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 0.2550 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7967 -2.8128 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 1.4736 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 0.5909 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 1.8469 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 2.2068 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 2.9723 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 3.3323 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 3.7150 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 1.1814 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 0.4930 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -0.6481 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 -0.8192 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.2239 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 1.4028 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 2.4039 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6716 2.2464 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8527 1.1418 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 0.3634 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 0.3275 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 -3.8472 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -0.3634 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -4.1364 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -0.2005 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 0.4706 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 1.5811 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 -0.1349 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9267 3.9218 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 -2.7141 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 -4.0140 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 4.5910 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 17 2 0 0 0 0
8 20 2 0 0 0 0
8 23 1 0 0 0 0
9 23 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
4.2 InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
4.3 InChIKey
KTEIFNKAUNYNJU-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
4.5 Isomeric SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)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)
