Ketcher 01141615372D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 9.2565 -7.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 -7.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 -7.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -7.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8106 -7.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6860 -7.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5616 -7.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5376 -6.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 -5.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8108 -6.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6381 -4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4894 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4897 -3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6142 -2.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7629 -3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7627 -4.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3889 -5.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 -6.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -7.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -7.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -7.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -6.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -6.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -7.5991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -6.1969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 -2.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1923 -3.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 -1.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 -8.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -8.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 11 16 1 0 0 0 8 17 1 0 0 0 2 18 2 0 0 0 3 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 3 23 1 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 21 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 13 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 32 33 1 0 0 0 33 1 1 0 0 0 1 32 1 0 0 0 M END > CHEBI:90951 > lumacaftor > An aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. > 3 > VX-809; VX 809; VRT-826809; VRT 826809 > 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid > lumacaftor > C24H18F2N2O5 > 452.408 > 452.11838 > 0 > C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1 > InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) > UFSKUSARDNFIRC-UHFFFAOYSA-N > 936727-05-8 > 12892616 > 936727-05-8 > D10134 > Lumacaftor > 24771136; 24973281; 25981758; 26071414; 26416827; 26417173; 26492939; 26506855; 26510034; 26510035; 26567541; 26581802; 26718821 $$$$