51361567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 35 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 27 27 28 28 29 29 30 30 31 31 31 32 33 33 34 32 3 6 15 19 65 26 10 12 23 24 26 16 18 27 28 31 11 14 35 13 16 13 36 37 17 19 38 39 20 21 22 25 18 40 26 41 42 43 44 45 46 47 48 49 50 51 27 52 53 28 54 55 29 30 56 57 58 59 32 60 33 61 62 63 64 34 34 66 67 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 3 6 15 -1 3 1 10 6 11 14 35 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 2.866 7.9939 8.4939 8.0102 2 6.9939 2.866 3.732 2.866 6.4103 5.4641 6.4103 5.4641 6.721 8.4939 4.5981 4.5981 3.732 7.6995 8.9939 9.36 7.6279 3.732 2 4.5981 2.866 3.732 2 3.732 5.4641 2.866 3.732 5.4641 4.5981 7.0228 6.9477 6.1593 6.1072 6.7004 4.5981 8.3133 7.7201 9.5309 9.3039 8.457 9.05 9.8969 9.67 7.9379 7.091 7.3179 3.9441 4.3426 1.3894 1.788 4.3426 3.9441 1.788 1.3894 3.1951 6.001 3.486 2.866 2.246 8.6168 6.001 4.5981 -4.5 -0.5 -1.366 -3.412 0 -0.5 1.5 -1 3.5 -1.3047 -1 0.3047 -0 -2.2553 0.366 -1.5 0.5 -0 -2.4615 1.232 -0.134 0.866 2 2 -2.5 0.5 3 3 -3 -3 4.5 -4 -4 -4.5 -1.4009 0.614 0.8716 -2.3426 -2.8749 1.12 -2.3741 -1.8418 0.9221 1.769 1.542 -0.6709 -0.444 0.403 1.403 1.176 0.3291 1.4174 2.1077 2.1077 1.4174 2.8923 3.5826 3.5826 2.8923 -2.69 -2.69 4.5 5.12 4.5 -3.5398 -4.31 -5.12 3 8 8 6 8 8 8 8 8 8 8 8 8 8 2 8 8 10 11 11 13 17 25 25 29 30 32 33 15 16 18 14 13 16 17 18 29 30 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 742 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004010000000000000000000000001600000003C588000000000005801C000001E0440480001AC28E1DE06328093081202A80325725440C28020270224089821B864F80870F2C0D5B1946108668600C8CB9798D9F38E80000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3R)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3R)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>R</I>)-4-(3-bromophenyl)-2-<I>tert</I>-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3R)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3R)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3R)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H33BrN4O3S/c1-25(2,3)34(33)30-16-18-15-20(24(32)29-11-9-28(4)10-12-29)27-23(22(18)21(30)8-13-31)17-6-5-7-19(26)14-17/h5-7,14-15,21,31H,8-13,16H2,1-4H3/t21-,34?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJRCCVDJIPBGAB-VZESWDRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.14567 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33BrN4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCN(CC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCN(CC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.14567 34 2 1 1 0 0 0 0 1 -1