3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-4.8633 0.2455 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 3.0663 -2.0603 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 4.7086 2.3564 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 0.9485 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -4.8914 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -0.1268 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 -0.5121 0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -3.1749 -1.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 -3.8507 2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 0.4146 -1.4621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 -1.5976 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -2.2875 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 -0.4239 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 -3.3853 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 -2.0631 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 -3.9094 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -0.5507 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 0.7975 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 0.5437 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -2.0718 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -3.0584 2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 1.8922 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 1.7653 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -3.5692 -2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 1.9406 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6484 2.0883 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 1.8926 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.9542 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 1.7819 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9052 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 2.7329 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 3.7946 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -1.6011 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -1.5065 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -1.2950 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -4.6492 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -3.2664 3.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 2.8489 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5506 2.6245 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 1.0257 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6546 -4.4426 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -3.8136 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.7377 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 2.2829 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 2.5278 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6839 1.7447 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 1.5045 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 3.1370 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 0.9569 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 4.7320 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 2.6462 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 19 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
4.2 InChI
InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
4.3 InChIKey
RDONXGFGWSSFMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)NC1=CC(=C(C=C1)OC2=C(C=C(C=C2)F)F)C3=CN(C(=O)C4=C3C=CN4)C
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)
