67284962 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 8 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 19 20 21 21 22 22 23 23 24 24 25 25 26 14 20 8 12 15 11 14 32 16 18 18 19 18 20 38 9 10 11 27 28 13 14 29 30 13 16 31 33 34 35 17 19 36 37 21 22 23 24 39 25 40 26 41 26 42 43 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 3.403 10.2988 5.2152 2.5369 7.2988 8.7988 8.7988 4.269 3.403 4.269 2.5369 5.7988 5.2152 3.403 5.5259 6.7988 7.2988 8.2988 8.2988 9.7988 10.2988 11.2988 9.7988 11.7988 10.2988 11.2988 3.0044 3.8015 1.9264 2.3249 5.4078 2 4.9366 5.7185 6.1152 6.9888 8.6088 8.4888 11.6088 9.1788 12.4188 9.9888 11.6088 0.7126 -0.4214 -2.0922 -0.7874 -0.4214 -1.2874 0.4446 -1.7874 -2.2874 -0.7874 -1.7874 -1.2874 -0.4827 -0.2874 -3.0427 -1.2874 -2.1535 -0.4214 -2.1535 0.4446 1.3106 1.3106 2.1767 2.1767 3.0427 3.0427 -2.7624 -2.7624 -1.6798 -2.37 0.1066 -0.4774 -3.2353 -3.632 -2.8501 -2.6904 -2.6904 0.9815 0.7737 2.1767 2.1767 3.5796 3.5796 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 8 10 12 16 17 21 21 22 23 24 25 8 12 16 18 18 19 10 13 13 17 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 536 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 00000371E07BB0000000000000000000000000000001600000003C588000000000005801F000001E00100000000C08C19E043F9097CC1000A803357774008280293502A009D8A13864D88868FAC0DDD1942588689702C8C9E71C89C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyrimidinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1-methyl-4-oxo-6,7-dihydro-5<I>H</I>-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-methyl-4-oxidanylidene-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-keto-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N5O2/c1-24-15-8-10-20-18(26)13(15)11-16(24)14-7-9-21-19(22-14)23-17(25)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,20,26)(H,21,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BWLZQHMBJGAPOZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13822480 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)C4=CC=CC=C4)C(=O)NCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)C4=CC=CC=C4)C(=O)NCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13822480 26 0 0 0 0 0 0 0 1 -1