60167918 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 9 9 9 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 21 21 22 22 23 24 25 25 26 27 28 28 29 23 24 24 10 16 32 8 13 28 16 20 20 27 9 29 11 30 31 14 15 17 20 21 18 19 18 33 19 34 23 22 24 35 36 25 37 26 38 27 39 26 40 41 42 29 43 44 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 7.9128 10.5109 9.6448 7.9128 3.5827 9.6448 10.5109 2.6691 2 7.0468 6.1808 11.3769 4.4487 6.1808 5.3147 8.7788 11.3769 5.3147 4.4487 10.5109 12.2429 12.2429 8.7788 10.5109 13.109 13.109 9.6448 3.4782 2.5 7.4453 6.6482 7.9128 6.7177 5.3147 5.3147 3.9118 12.2429 12.2429 11.0478 13.6459 13.6459 9.6448 3.9389 2.2478 2.3512 -2.1488 -0.6488 0.3512 -1.1488 0.3512 1.8512 -0.742 -1.4852 0.8512 0.3512 0.3512 -0.6488 -0.6488 0.8512 0.8512 -0.6488 -1.1488 0.3512 0.8512 0.8512 -1.1488 1.8512 -1.1488 0.3512 -0.6488 2.3512 -2.1433 -2.3512 1.3262 1.3262 -0.2688 -0.9588 1.4712 -1.7688 0.6612 1.4712 -1.7688 -1.4588 0.6612 -0.9588 2.9712 -2.5582 -2.9176 8 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 8 9 11 11 12 12 13 13 14 15 16 17 21 22 23 25 28 8 28 16 20 20 27 9 29 14 15 17 21 18 19 18 19 23 22 25 26 27 26 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 505 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B81800000000000000000000000000001600000003C608000000000000001F400001D00180000000C08C11B1C3DF096C81000A2023667640082842D3192A019D8A03874988868E2C0D9D1942408688002C8C8271080800E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(1-triazolyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-fluoro-<I>N</I>-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[bis(fluoranyl)methyl]phenyl]-5-fluoranyl-N-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(difluoromethyl)phenyl]-5-fluoro-pyrimidin-4-yl]-[4-(triazol-1-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15F3N6/c21-17-12-25-19(16-4-2-1-3-15(16)18(22)23)27-20(17)24-11-13-5-7-14(8-6-13)29-10-9-26-28-29/h1-10,12,18H,11H2,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CTXYZISUYVNDGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.13102899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15F3N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC=C(C(=N2)NCC3=CC=C(C=C3)N4C=CN=N4)F)C(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC=C(C(=N2)NCC3=CC=C(C=C3)N4C=CN=N4)F)C(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.13102899 29 0 0 0 0 0 0 0 1 -1