59175178 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 9 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 1 1 1 1 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 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 27 14 8 14 39 13 15 40 13 16 17 21 43 9 10 13 29 9 11 30 31 32 12 33 34 12 35 36 37 38 17 16 18 19 20 23 41 24 42 22 44 22 25 26 24 45 46 27 47 28 48 28 49 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 7 9 13 10 29 2 1 8 3 9 11 30 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 2 7.6279 7.6279 10.2228 11.6166 5.5443 10.1279 8.6279 9.1279 10.6279 9.1279 10.1279 10.6279 7.1279 10.9598 11.8258 6.1279 10.9598 12.6919 5.5443 4.5981 4.5981 11.8258 12.6919 3.732 3.732 2.866 2.866 10.9779 8.3179 9.2356 8.5453 11.1029 11.1029 8.5453 9.2356 10.0202 10.7105 7.3179 9.6161 10.4229 13.2288 5.7369 5.7369 11.8258 13.2288 3.732 3.732 2.3291 -3.1394 -3.0055 -1.2734 1.3664 0.5617 -2.9442 -0.4074 -1.2734 -0.4074 -1.2734 -2.1394 -2.1394 0.4586 -2.1394 2.0335 1.5335 -2.1394 3.0335 2.0335 -1.3347 -2.6394 -1.6394 3.5335 3.0335 -3.1394 -1.1394 -2.6394 -1.6394 -0.4074 -0.7365 0.2032 -0.1953 -1.672 -0.8749 -2.3515 -2.75 -2.75 -2.3515 -0.7365 1.4943 3.3435 1.7235 -3.5335 -0.7454 4.1535 3.3435 -3.7594 -0.5194 -1.3294 8 8 8 8 8 8 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 15 15 16 17 18 19 20 21 21 22 23 25 26 27 13 15 13 16 17 21 29 3 16 18 19 20 23 24 22 22 25 26 24 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 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 3 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 00000371E07BA100000000000000000000000000000162C000003060C000000000005801FE00001F00100000000D28C19F0C31D0F6C99000A8032772740082802DA712A00999A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-1H-indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>,3<I>S</I>)-3-(1<I>H</I>-benzimidazol-2-yl)cyclohexyl]-6-fluoro-1<I>H</I>-indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoranyl-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21FN4O/c23-15-9-8-13-11-20(25-19(13)12-15)22(28)24-16-5-3-4-14(10-16)21-26-17-6-1-2-7-18(17)27-21/h1-2,6-9,11-12,14,16,25H,3-5,10H2,(H,24,28)(H,26,27)/t14-,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KETAQAIFXDSIPL-GOEBONIOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16993947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21FN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CC(C1)NC(=O)C2=CC3=C(N2)C=C(C=C3)F)C4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@@H](C[C@@H](C1)NC(=O)C2=CC3=C(N2)C=C(C=C3)F)C4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16993947 28 2 2 0 0 0 0 0 1 -1