11438771 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 17 9 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 19 19 20 20 21 21 23 22 16 6 7 8 7 9 22 23 9 10 11 12 13 17 24 25 26 27 28 29 14 30 15 31 16 32 16 33 18 19 20 21 22 34 23 35 36 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 1 2 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 5.7977 3.7601 3.7601 3.2601 7.199 4.5691 2.9511 3.7601 4.2601 5.5202 2 4.6261 2.894 4.6261 2.894 3.7601 4.8479 5.4356 6.0234 5.6167 7.018 6.2045 7.6057 5.3286 6.1098 5.7117 1.8084 1.4103 2.1916 5.163 2.3571 5.163 2.3571 5.0001 7.2701 8.2223 5.301 -5.301 -1.301 0.2378 4.2829 -0.7132 -0.7132 -2.301 0.2378 -1.0222 -1.0222 -2.801 -2.801 -3.801 -3.801 -4.301 1.0469 1.8559 2.6649 3.5784 2.5604 4.3874 3.3694 -1.6119 -1.2138 -0.4326 -0.4326 -1.2138 -1.6119 -2.491 -2.491 -4.111 -4.111 3.6432 1.994 3.3046 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 8 8 12 13 14 15 19 19 20 21 6 7 7 9 22 23 9 12 13 14 15 16 16 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 465 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B01000400000000000000000000000001600000003C400000000000000001F000001D02000000000C0AC11F2C3FD0970C1000E0133667640882802D3117A009D820387698886862C19B91942008688002C8C8271000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-4-imidazolyl]ethynyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPZWINBEAHDTLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.0782033 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13ClFN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.0782033 23 0 0 0 0 0 0 0 1 -1