59643077 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 9 9 9 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30 17 18 28 15 10 11 14 11 19 16 19 9 19 35 29 30 13 15 12 13 16 31 17 18 20 32 21 22 24 25 23 33 23 34 38 26 36 27 37 28 39 28 40 41 42 43 44 45 46 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 9.516 5.9407 10.86 9.726 7.2764 5.4641 4.5981 3.732 2.866 7.86 6.3301 6.3301 7.2764 7.587 8.86 5.4641 8.5655 6.9192 4.5981 9.36 8.8762 7.2298 8.2083 10.36 8.86 10.86 9.36 10.36 2 2.866 7.469 5.4641 9.4828 6.8158 3.732 10.67 8.24 8.4009 11.48 9.05 1.69 1.4631 2.31 3.486 2.866 2.246 -1.5547 -2.1972 3.5602 -0.4039 -0.7086 -0.9039 0.5961 -0.9039 -0.4039 0.0961 -0.4039 0.5961 0.9008 -1.6592 0.0961 1.0961 -1.8654 -2.4035 -0.4039 0.9621 -2.8159 -3.354 -3.5602 0.9621 1.8282 1.8282 2.6942 2.6942 -0.9039 0.5961 1.4902 1.7161 -2.9438 -3.8154 -1.5239 0.4252 1.8282 -4.1495 1.8282 3.2311 -0.367 -1.2139 -1.4408 0.5961 1.2161 0.5961 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 7 7 10 11 12 12 14 14 17 18 20 20 21 22 24 25 26 27 10 11 11 19 16 19 13 12 13 16 17 18 21 22 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BA1800000000000000000000000000001600000003C608000000000005801FC00001F00180000000C0CC19F0C3FF0DF6E1000A803B67764008280293702A00DF821B864D88828F2C0DDF1842508688002C8C9A71889C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazino)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)-6-pyrrolo[2,3-d]pyrimidinyl]-(4-fluorophenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-[2,6-bis(fluoranyl)phenyl]-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(2,6-difluorophenyl)-2-(N',N'-dimethylhydrazino)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16F3N5O/c1-28(2)27-21-25-11-13-10-17(19(30)12-6-8-14(22)9-7-12)29(20(13)26-21)18-15(23)4-3-5-16(18)24/h3-11H,1-2H3,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXOIAQBWNWWSOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.13069464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16F3N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)NC1=NC=C2C=C(N(C2=N1)C3=C(C=CC=C3F)F)C(=O)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)NC1=NC=C2C=C(N(C2=N1)C3=C(C=CC=C3F)F)C(=O)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.13069464 30 0 0 0 0 0 0 0 1 -1