60189908 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 16 8 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 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 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 2 3 6 17 18 52 23 10 12 15 19 23 29 30 36 11 14 37 13 15 13 38 39 16 18 40 41 20 19 42 21 43 44 45 46 23 22 24 47 48 49 25 50 26 51 27 28 27 53 54 31 32 55 56 57 58 59 60 33 61 34 62 35 63 35 64 36 2 2 1 1 1 1 2 1 1 1 2 1 1 1 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 10 6 11 14 37 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 10.592 10.592 10.592 10.6082 4.5981 9.592 6.3301 5.4641 2 9.0084 8.0622 9.0084 8.0622 9.3191 7.1962 7.1962 11.592 10.2976 6.3301 7.1962 12.092 6.3301 5.4641 8.0622 6.3301 8.0622 7.1962 5.4641 4.5981 6.3301 4.5981 5.4641 3.732 4.5981 3.732 2.866 9.6209 9.5458 8.7574 8.7052 9.2985 7.1962 11.4843 12.1746 10.9114 10.3181 12.6289 12.402 11.5551 5.7932 8.5991 11.2149 8.5991 7.1962 4.9081 4.0611 4.2881 6.6401 6.8671 6.0201 4.5981 6.001 3.1951 4.5981 1.75 2.75 0.75 -1.162 2.25 1.75 1.25 3.75 -4.25 0.9453 1.25 2.5547 2.25 -0.0053 0.75 2.75 1.75 -0.2115 2.25 -0.25 2.616 -0.75 2.75 -0.75 -1.75 -1.75 -2.25 -2.25 4.25 4.25 -1.75 -3.25 -2.25 -3.75 -3.25 -3.75 0.8491 2.864 3.1216 -0.0926 -0.6249 3.37 1.1394 1.538 -0.1241 0.4082 2.306 3.153 2.926 -0.44 -0.44 -1.2898 -2.06 -2.87 4.7869 4.56 3.7131 3.7131 4.56 4.7869 -1.13 -3.56 -1.94 -4.37 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 13 16 20 20 22 24 25 26 28 28 31 32 33 34 15 19 14 13 15 16 19 22 24 25 26 27 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 918 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001600000003C608000000000005801D000001E04004800000C28E5DE06B28093081202B80725725470E28020270220089821B864D808F0F2C0D5B1946108668200C8C98F98D9F38EC0000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-<I>N</I>,<I>N</I>-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-4-[3-(4-cyanophenyl)phenyl]-2-esyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4O4S/c1-4-36(34,35)31-17-22-15-23(27(33)30(2)3)29-26(25(22)24(31)12-13-32)21-7-5-6-20(14-21)19-10-8-18(16-28)9-11-19/h5-11,14-15,24,32H,4,12-13,17H2,1-3H3/t24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OVTWRVBZEFGXRK-XMMPIXPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18312656 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCS(=O)(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCS(=O)(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18312656 36 1 1 0 0 0 0 0 1 -1