69960502 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 15 16 16 16 17 17 18 18 19 21 22 22 23 23 24 24 25 20 9 10 16 14 15 37 13 18 20 21 40 21 24 8 9 26 27 11 12 28 29 12 30 31 13 15 32 14 17 33 34 35 36 19 38 19 20 39 22 23 41 25 42 25 43 44 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 5.4641 9.9404 9.0084 7.1962 4.5981 2.866 10.2976 9.3191 10.6082 8.9619 9.0084 8.6512 8.0622 8.0622 9.592 10.251 7.1962 6.3301 6.3301 5.4641 3.732 3.732 2.866 2 2 10.3181 10.9114 11.1552 10.9908 8.9413 8.3481 8.0445 10.212 10.8404 10.4437 9.6617 9.201 7.1962 5.7932 4.5981 4.269 2.866 1.4631 1.4631 0.3936 2.0499 -2.4111 -0.6064 -1.1064 -1.1064 0.3551 0.1489 1.3056 1.8437 -0.8016 0.8932 -1.1064 -2.1064 -1.6064 3.0004 -2.6064 -1.1064 -2.1064 -0.6064 -0.6064 0.3936 0.8936 -0.6064 0.3936 -0.2646 0.2677 1.0136 1.7935 2.4634 1.931 0.7653 -1.6064 2.8078 3.5898 3.193 -3.0004 -3.2264 -2.4164 -1.7264 0.7036 1.5136 -0.9164 0.7036 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 11 11 13 14 17 18 21 22 23 24 14 15 13 18 21 24 13 15 14 17 19 19 22 23 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000002C588000000000005801FE00001E00100000000C08C19E043FF0B3C99000A8033777740082802D37122009D9A1B874D88860F2C0DDF1942508689502C8C9A71889C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2<I>H</I>-pyridin-4-yl)-<I>N</I>-pyridin-2-yl-1<I>H</I>-pyrrolo[3,2-b]pyridine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N5O/c1-24-10-7-13(8-11-24)14-12-21-15-5-6-16(22-18(14)15)19(25)23-17-4-2-3-9-20-17/h2-7,9,12,21H,8,10-11H2,1H3,(H,20,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RRQIUHYEPXZDCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.15896025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.15896025 25 0 0 0 0 0 0 0 1 -1