44416477 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 17 9 9 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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 12 12 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 33 29 11 11 13 27 13 14 37 17 20 41 18 20 24 27 46 11 12 13 34 12 35 36 15 16 17 38 19 39 18 19 40 21 22 23 25 42 26 43 25 26 44 45 28 29 30 31 32 47 33 48 33 49 50 1 1 1 2 2 1 1 1 1 1 1 1 2 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 10 11 12 13 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 14.726 2 3.732 4.232 13.226 5.0981 8.6424 8.6424 13.226 3.366 2.866 2.366 4.232 5.9641 6.8301 5.9641 7.6962 7.6962 6.8301 9.226 10.226 10.726 10.726 12.226 11.726 11.726 13.726 14.726 15.226 15.226 16.226 16.226 16.726 3.8044 1.7834 2.2584 5.0981 6.8301 5.4272 6.8301 8.835 10.416 10.416 12.036 12.036 13.536 14.916 16.536 16.536 17.346 -2.482 2.482 2.482 -0.384 -1.616 1.116 0.9208 -0.6887 0.116 1.116 1.982 1.116 0.616 0.616 1.116 -0.384 0.616 -0.384 -0.884 0.116 0.116 0.9821 -0.75 0.116 0.9821 -0.75 -0.75 -0.75 -1.616 0.116 -1.616 0.116 -0.75 1.5544 1.3281 0.5054 1.736 1.736 -0.694 -1.504 1.5101 1.519 -1.2869 1.519 -1.2869 0.653 0.653 -2.153 0.653 -0.75 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 14 14 15 16 17 18 21 21 22 23 24 24 28 28 29 30 31 32 17 20 18 20 13 15 16 17 19 18 19 22 23 25 26 25 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 748 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07BB1800400000000000000000018000001600000003060C000000000005801F400001F02100000000D0A819F3031D0B6C99000A8032772740082802DA517A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008020040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[6-[[(2,2-difluorocyclopropyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-<I>N</I>-[4-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[6-[[2,2-bis(fluoranyl)cyclopropyl]carbonylamino]-1H-benzimidazol-2-yl]phenyl]-2-chloranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17ClF2N4O2/c25-18-4-2-1-3-16(18)22(32)28-14-7-5-13(6-8-14)21-30-19-10-9-15(11-20(19)31-21)29-23(33)17-12-24(17,26)27/h1-11,17H,12H2,(H,28,32)(H,29,33)(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYBRDJACMSSFST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.1008098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17ClF2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C1(F)F)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 2021.05.07 C1C(C1(F)F)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 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.1008098 33 1 0 1 0 0 0 0 1 -1