44416478 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 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 6 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 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 30 30 31 31 32 28 12 26 12 13 40 16 19 44 17 19 23 26 49 9 10 11 12 10 33 34 35 36 37 38 39 14 15 16 41 18 42 17 18 43 20 21 22 24 45 25 46 24 25 47 48 27 28 29 30 31 50 32 51 32 52 53 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 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 14.226 3.732 12.726 4.5981 8.1424 8.1424 12.726 2.866 3.366 2.366 2 3.732 5.4641 6.3301 5.4641 7.1962 7.1962 6.3301 8.726 9.726 10.226 10.226 11.726 11.226 11.226 13.226 14.226 14.726 14.726 15.726 15.726 16.226 3.9486 3.4737 2.2584 1.7834 1.69 1.4631 2.31 4.5981 6.3301 4.9272 6.3301 8.335 9.916 9.916 11.536 11.536 13.036 14.416 16.036 16.036 16.846 -2.232 -0.134 -1.366 1.366 1.1708 -0.4387 0.366 1.366 2.232 2.232 0.866 0.866 0.866 1.366 -0.134 0.866 -0.134 -0.634 0.366 0.366 1.232 -0.5 0.366 1.232 -0.5 -0.5 -0.5 -1.366 0.366 -1.366 0.366 -0.5 2.02 2.8426 2.8426 2.02 1.403 0.556 0.3291 1.986 1.986 -0.444 -1.254 1.7601 1.769 -1.0369 1.769 -1.0369 0.903 0.903 -1.903 0.903 -0.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 13 14 15 16 17 20 20 21 22 23 23 27 27 28 29 30 31 16 19 17 19 14 15 16 18 17 18 21 22 24 25 24 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000018000001600000003060C000000000005801F400001E02100000000E0A819F2033D0B6C99000A8032772740082802DA517A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008020040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[4-[6-[[(1-methylcyclopropyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-<I>N</I>-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N-[4-[6-[(1-methylcyclopropyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H21ClN4O2/c1-25(12-13-25)24(32)28-17-10-11-20-21(14-17)30-22(29-20)15-6-8-16(9-7-15)27-23(31)18-4-2-3-5-19(18)26/h2-11,14H,12-13H2,1H3,(H,27,31)(H,28,32)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBRNGTYCTDCBDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.1353036 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H21ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.1353036 32 0 0 0 0 0 0 0 1 -1