49791358 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 16 9 9 9 8 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 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 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 24 25 25 25 26 26 27 27 27 28 30 31 32 32 33 33 34 18 22 23 23 23 31 34 29 12 40 41 15 22 22 24 45 27 29 50 24 30 13 15 35 14 36 37 16 17 18 20 38 21 39 42 20 21 23 43 44 26 28 29 30 28 46 31 47 48 49 51 32 33 52 34 53 54 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 12 7 13 15 35 3 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 10.0331 2 2.89 3.099 17.9793 14.4677 7.1537 9.224 11.0036 15.3337 12.7357 7.5604 6.9726 5.9781 8.5549 5.5714 5.3903 9.0549 3.989 4.5768 4.3958 10.1376 2.9945 11.8696 13.6017 11.8696 16.1998 12.7357 14.4677 13.6017 17.0658 17.1703 18.1485 18.6485 7.9248 7.5299 6.8017 5.9358 5.6425 7.5181 6.537 8.8027 4.3246 4.0314 11.0036 11.3327 16.5983 15.8012 12.7357 15.3337 14.1386 16.7096 18.4006 19.2651 0.3362 -0.1401 0.9589 -1.0301 0.7484 1.8416 -1.34 -1.0651 -1.1584 0.3416 -1.1584 -0.4265 0.3825 0.278 -0.322 -0.6355 1.087 0.5441 0.0689 -0.7401 0.9825 -0.6584 -0.0356 -0.6584 0.3416 0.3416 0.8416 0.8416 0.8416 -0.6584 0.3416 -0.6529 -0.8608 0.0052 -0.9281 0.6543 0.9785 -1.1371 1.6534 -1.8416 -1.4048 1.1105 -1.3065 1.4841 -1.7784 0.6516 1.3166 1.3166 1.4616 -0.2784 -0.9684 -1.0678 -1.4272 0.07 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 11 11 12 14 14 15 16 17 19 19 24 25 25 26 31 32 33 18 22 31 34 15 22 24 30 7 16 17 18 20 21 20 21 26 28 30 28 32 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000000000001624000003C400000000000000001FC00001F04100000000C2CE5DE16BDB592C81448AC03BF77F40082F8A9752A3909D8B5BE6CD88E66FAE4FDBB9739A8ECD613D8E9E79891C20E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2-yl]amino]-N-(2-furylmethyl)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-thiazolyl]amino]-N-(2-furanylmethyl)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-<I>N</I>-(furan-2-ylmethyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-azanyl-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2-yl]amino]-N-(2-furfuryl)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20F3N5O2S/c24-23(25,26)16-6-3-14(4-7-16)10-18(27)19-13-34-22(30-19)31-20-8-5-15(11-28-20)21(32)29-12-17-2-1-9-33-17/h1-9,11,13,18H,10,12,27H2,(H,29,32)(H,28,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTHHJFSWGBGAQI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.12898056 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20F3N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)NC3=NC(=CS3)C(CC4=CC=C(C=C4)C(F)(F)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)NC3=NC(=CS3)C(CC4=CC=C(C=C4)C(F)(F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.12898056 34 1 0 1 0 0 0 0 1 -1