16222096 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 53 9 9 9 8 8 7 7 7 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 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 23 25 25 26 27 27 28 28 29 29 30 22 24 26 10 45 18 12 13 18 11 16 38 20 25 48 11 12 13 14 31 32 33 34 35 15 36 37 17 39 40 17 41 42 43 44 19 20 21 22 23 46 24 24 47 26 27 28 29 49 30 50 30 51 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 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 11 8 14 10 31 2 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 12.1847 10.4526 10.4526 8.7206 4.639 6.9886 6.1225 3.673 8.7206 4.8978 3.9318 5.1566 5.8637 3.2247 2.2588 2.7071 2 6.9886 7.8546 8.7206 7.8546 9.5866 8.7206 9.5866 9.5866 9.5866 10.4526 10.4526 11.3187 11.3187 4.1518 5.3171 4.5577 5.7032 6.4626 2.9627 3.7326 4.1114 1.6412 2.2048 2.9691 2.1992 1.6444 1.4381 5.0774 7.3176 8.7206 8.1837 10.4526 10.4526 11.8556 2.8057 -0.1943 -2.1943 2.8057 -2.3673 0.8057 -0.6943 -0.1766 0.8057 -1.4014 -1.1426 -0.4355 -1.6602 -1.8497 -1.5909 0.0822 -0.6249 -0.1943 -0.6943 -0.1943 -1.6943 -0.6943 -2.1943 -1.6943 1.3057 2.3057 0.8057 2.8057 1.3057 2.3057 -1.9636 0.1634 -0.275 -2.2591 -1.8207 -2.4116 -2.2053 0.2618 -1.6449 -2.2085 0.6441 0.4378 -0.1171 -0.887 -2.8057 -2.0043 -2.8143 1.1157 0.1857 3.4257 0.9957 5 8 8 8 8 8 8 8 8 8 8 8 8 11 19 19 20 21 22 23 25 25 26 27 28 29 31 20 21 22 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31800002000000000000000000005800000000003C6080000000000000014000001F00300800000C6CC3980C30C083C002008802255250008200002502000888810864C80A207AC0D591846188649600D8C9C798C8408E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2<I>S</I>)-piperidin-2-yl]azetidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSMCAPRUBJMWDF-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.06306 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21F3IN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.06306 30 1 1 0 0 0 0 0 1 -1