59513829 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 28 29 29 30 31 31 32 32 34 35 35 36 34 33 33 33 30 7 13 18 14 16 27 22 30 47 27 29 48 27 28 13 14 16 17 15 19 20 24 21 37 23 38 22 39 25 40 23 41 26 42 28 43 26 44 45 46 31 32 33 34 49 35 50 36 36 51 52 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 47 48 49 50 51 52 9.8349 10.2619 10.6279 8.8958 9.7619 3.732 4.6783 5.9674 8.2619 7.2566 5.6103 4.6783 3.732 5.2619 6.2619 4.9889 2.866 2.866 6.7619 6.7619 2 7.7619 2 4.3211 7.7619 8.2619 6.2781 4.6318 7.5673 9.2619 8.5458 6.8994 9.7619 8.8564 7.2101 8.1886 2.866 2.866 6.4519 6.4519 1.4631 1.4631 3.7144 8.0719 8.8819 4.2177 7.9519 7.6707 8.9598 6.2928 6.796 8.3812 4.1788 -4.7169 -3.3509 -4.3509 -2.1189 -1.7528 -2.0576 0.7086 -2.9849 1.8654 2.4035 -0.4481 -0.7528 -1.2528 -1.2528 0.5024 -0.2528 -2.2528 -2.1189 -0.3868 -0.7528 -2.1189 -1.7528 1.2467 -0.3868 -1.2528 1.6592 2.1972 2.8159 -2.9849 3.0221 3.5602 -3.8509 3.9726 4.5107 4.7169 0.3672 -2.8728 -2.6558 0.1501 -0.4428 -2.0628 1.1189 0.1501 -1.2528 2.6587 -3.5218 1.4039 2.5606 3.4323 4.9722 5.3063 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 8 8 11 11 12 12 13 15 15 16 17 18 19 20 21 22 24 25 29 29 31 32 34 35 7 13 18 14 16 27 27 28 13 14 17 19 20 24 21 23 22 25 23 26 28 26 31 32 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1C00000000000000000000000000001600000003C788100000000005801FC00001F00180000000C08C19E1C3DD0B6C81000AA03357774009284293182A019D8203864988828E2C0D9D184A408689C02C8C8271080C00E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)-4-pyrimidinyl]-2-pyrazolo[1,5-a]pyridinyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoro-<I>N</I>-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-tris(fluoranyl)-N-[3-[3-[2-[(3-fluorophenyl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H16F4N6O/c26-16-6-4-8-18(14-16)32-24-30-11-10-19(33-24)21-20-9-1-2-12-35(20)34-22(21)15-5-3-7-17(13-15)31-23(36)25(27,28)29/h1-14H,(H,31,36)(H,30,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CXBVOBHLHAKKER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.13217180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H16F4N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC=C4)NC5=CC(=CC=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC=C4)NC5=CC(=CC=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.13217180 36 0 0 0 0 0 0 0 1 -1