67014797 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 52 53 54 55 56 57 58 59 60 61 62 63 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 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 1 1 1 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 34 36 36 37 37 38 35 35 35 23 63 6 13 17 14 14 15 20 25 46 21 25 25 34 14 16 17 15 16 21 18 39 40 19 41 42 23 43 44 24 26 22 27 45 28 31 32 47 48 29 49 30 53 50 51 52 34 54 33 35 33 55 36 56 37 57 58 59 38 60 38 61 62 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 20 8 27 22 45 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 52 53 54 55 56 57 58 59 60 61 62 63 5.4641 4.4641 6.4641 13.458 10.458 9.8744 8.0622 3.732 5.4641 4.5981 8.9282 7.1962 11.458 8.9282 7.1962 8.0622 9.8744 11.958 6.3301 2.866 6.3301 2.866 12.958 6.3301 4.5981 5.4641 2 6.3301 5.4641 4.5981 2 3.732 4.5981 5.4641 5.4641 2 3.732 2.866 11.3504 12.0406 8.0622 10.067 12.0657 11.3754 2.866 3.732 12.8504 13.5406 6.8671 1.69 1.4631 2.31 5.4641 6.8671 4.0611 1.4631 4.269 4.0611 5.4641 1.4631 4.269 2.866 14.078 -4.25 -3.25 -3.25 1.982 0.25 -0.5547 -0.75 0.75 0.75 2.25 0.75 0.75 0.25 -0.25 -0.25 1.25 1.0547 1.116 -0.75 1.25 1.25 2.25 1.116 -1.75 1.25 -0.25 0.75 2.25 -2.25 -0.75 2.75 2.75 -1.75 2.75 -3.25 3.75 3.75 4.25 -0.3606 0.0379 1.87 1.644 1.7266 1.3281 0.63 0.13 0.5054 0.904 -2.06 1.2869 0.44 0.2131 0.37 2.56 -0.44 2.44 2.44 -2.06 3.37 4.06 4.06 4.87 1.982 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 9 9 10 10 11 11 11 12 12 19 19 20 21 22 22 24 26 28 29 30 31 32 36 37 6 17 14 14 15 21 25 25 34 14 16 17 15 16 24 26 8 28 31 32 29 30 34 33 33 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1800000000000000000000000000001600000003C788100000000005801FE00001F00180800000C28E19F163FB0DEC81200A2033667640092842B3182A01DD8A03864988838E2C0D9D184E4086A9802C8C8271080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1S)-1-phenylethyl]amino]-4-pyrimidinyl]-6-[3-(trifluoromethyl)phenyl]-2-pyrazolo[3,4-b]pyridinyl]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1<I>S</I>)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H25F3N6O/c1-18(19-7-3-2-4-8-19)33-27-32-12-11-24(34-27)23-16-21-17-37(13-6-14-38)36-26(21)35-25(23)20-9-5-10-22(15-20)28(29,30)31/h2-5,7-12,15-18,38H,6,13-14H2,1H3,(H,32,33,34)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGTHLSGJKLPSEV-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.20419393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H25F3N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC(=CC=C5)C(F)(F)F)CCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC(=CC=C5)C(F)(F)F)CCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.20419393 38 1 1 0 0 0 0 0 1 -1