66555040 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 9 9 9 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 22 23 23 24 25 26 26 27 27 28 29 29 24 28 30 20 42 6 11 12 17 18 21 41 21 22 22 23 43 21 25 13 15 14 31 32 16 17 20 33 34 19 35 18 36 37 19 38 39 40 24 26 27 25 44 28 45 29 46 30 30 47 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 2.866 4.5981 2.866 12.4528 9.8744 10.458 6.3301 4.5981 2.866 5.4641 8.9282 10.1851 8.9282 11.1636 8.0622 8.0622 9.8744 7.1962 7.1962 11.4743 5.4641 3.732 2.866 3.732 4.5981 3.732 2 3.732 2 2.866 9.5713 10.1645 11.7774 11.1842 8.0622 8.0622 10.067 6.6592 10.8604 11.4537 6.3301 12.6454 2.3291 4.5981 4.269 1.4631 1.4631 -1.6462 3.3538 4.3538 -3.7644 -1.451 -0.6462 0.3538 0.3538 0.3538 -1.1462 -1.1462 -2.4015 -0.1462 -2.6077 -1.6462 0.3538 0.1585 -0.1462 -1.1462 -3.5582 -0.1462 -0.1462 1.3538 -1.1462 -1.6462 1.8538 1.8538 2.8538 2.8538 3.3538 -2.4888 -3.0212 -2.5204 -1.988 -2.2662 0.9738 0.7478 -1.4562 -3.6456 -4.1779 0.9738 -4.3538 0.0438 -2.2662 1.5438 1.5438 3.1638 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 8 8 10 10 11 11 13 13 15 16 18 22 23 23 24 26 27 28 29 6 11 17 21 22 21 25 13 15 16 17 19 18 19 24 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1800000000000000000000000000001600000003C608000000000005801FC00001F00180800000C08E19E0E3DF0F6C81200A203366764009284293182A019D8203864988838E2C0D9D184E4086A9802C8C8271080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-2-pyrimidinyl]amino]-1-indazolyl]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-[[3,4-bis(fluoranyl)phenyl]amino]-5-fluoranyl-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-11,30H,1,6-7H2,(H2,24,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZRHZADTVPNKRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.14159367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17F3N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.14159367 30 0 0 0 0 0 0 0 1 -1