23668568 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 11 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 2 2 2 3 3 4 4 5 5 6 6 7 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 23 23 23 24 24 25 25 26 27 27 28 28 29 29 31 31 32 5 9 11 13 9 15 13 26 7 30 8 30 8 10 12 33 34 14 35 36 16 37 38 15 17 18 20 23 39 40 21 41 22 42 21 22 24 25 43 44 45 46 47 48 27 28 26 49 50 29 30 31 51 32 52 32 53 54 7 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 9.6696 4.6783 4.6783 2.866 8.7554 7.5511 7.8902 7.1459 5.2619 6.2619 4.9889 6.7619 3.732 5.9674 3.732 7.7619 6.2781 6.6353 7.9244 2.866 7.2566 7.6138 8.2619 8.903 2 2 9.2136 9.5708 10.1921 8.5458 10.5493 10.86 6.1542 6.8445 4.3751 4.9684 6.8695 6.1793 7.6542 8.3445 5.864 6.4427 2.866 7.4492 8.0279 8.7988 8.5719 7.7249 1.4631 1.4631 9.3782 10.3847 10.9634 11.4666 -3.6468 1.2064 2.8158 1.0111 -3.2416 -2.161 -3.7431 -3.0753 2.0111 2.0111 0.2558 2.8771 1.5111 0.0496 2.5111 2.8771 -0.9009 0.7939 -0.3628 3.0111 -1.1071 0.5877 3.7431 -0.569 2.5111 1.5111 -1.5196 0.1753 -1.7258 -2.2639 -0.031 -0.9815 1.4005 1.799 0.1685 -0.3638 3.4877 3.0892 2.2665 2.6651 -1.3624 1.3832 3.6311 -1.6964 1.0492 3.4331 4.2801 4.0531 2.8211 1.2011 0.7646 -2.3151 0.4305 -1.1093 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 7 13 14 14 15 17 18 19 19 20 24 24 25 27 28 29 31 9 13 9 15 13 26 7 30 8 30 8 15 17 18 20 21 22 21 22 25 27 28 26 29 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8020000000000000000000000000000162C000003C608000000000005801FE00001C00080000000C08C11F043FF0BF0C1000A2033667640082802F3112A01DD8203874988868E2C09991942008688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-butyl-3-[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzyl]imidazo[4,5-b]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YFABTKCYNBWJHS-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.18343801 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H22N7Na Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5)N=CC=C2.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5)N=CC=C2.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.18343801 32 0 0 0 0 0 0 0 2 -1