67553373 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 17 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 15 15 16 16 17 17 17 18 18 18 19 21 21 22 22 22 23 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 30 13 20 8 13 37 12 21 46 20 24 25 12 23 9 12 32 17 18 33 11 13 16 34 14 35 36 15 22 19 20 19 38 39 40 41 42 43 44 45 23 28 47 48 49 29 26 50 51 27 52 53 27 54 55 30 56 31 57 31 58 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 8 4 9 12 32 3 1 10 11 13 16 34 3 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 2 9.1279 11.6279 7.6279 5.5443 10.1279 5.5443 7.1279 7.6279 9.1279 10.1279 6.1279 8.6279 10.6279 10.1279 8.6279 8.6279 7.1279 9.1279 10.6279 4.5981 11.6279 4.5981 9.1334 10.5346 8.9255 9.7915 3.732 3.732 2.866 2.866 7.7479 7.0079 9.4379 10.7105 10.0202 7.3179 8.0079 8.6279 9.2479 8.6279 7.6648 6.8179 6.591 8.8179 5.7369 11.6279 12.2479 11.6279 9.1334 8.5168 10.8991 11.0716 8.3591 9.8563 3.732 3.732 2.3291 3.5234 2.5234 -1.8067 1.6574 3.3281 -2.6728 1.7187 2.5234 3.3894 0.7913 0.7913 2.5234 1.6574 -0.0747 -0.9407 -0.0747 3.3894 4.2554 -0.9407 -1.8067 3.0234 -0.0747 2.0234 -2.7773 -3.5863 -3.7554 -4.2554 3.5234 1.5234 3.0234 2.0234 2.5234 3.3894 1.3283 1.0034 1.4019 1.1204 -0.0747 2.7694 3.3894 4.0094 4.5654 4.7924 3.9454 -1.4776 3.9174 -0.6947 -0.0747 0.5453 -2.1573 -2.7125 -4.0879 -3.2763 -4.0076 -4.872 4.1434 0.9034 1.7134 8 8 8 8 3 3 8 8 8 8 8 8 5 5 7 7 8 10 21 21 23 28 29 30 12 21 12 23 9 13 23 28 29 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00004000000000000000000000000016200000030400000000000005801F000001E02100000000D2AC1972433D0B7C99000A8032772740082802DA117A00999A13876D88868B2C19B91942008689602C8C9271800000C00004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-5-methyl-cyclohexa-2,4-diene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-[2,5-dihydropyrrol-1-yl(oxo)methyl]-5-methyl-1-cyclohexa-2,4-dienecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(6-chloro-1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-5-methylcyclohexa-2,4-diene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-5-methylcyclohexa-2,4-diene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(6-chloranyl-1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(2,5-dihydropyrrol-1-ylcarbonyl)-5-methyl-cyclohexa-2,4-diene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-propyl]-5-methyl-4-(3-pyrroline-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,13-14,16,21H,10-12H2,1-3H3,(H,26,27)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPPNFNFCYGRZSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.1822538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N4CC=CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N4CC=CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.1822538 31 2 0 2 0 0 0 0 1 -1