About disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 158511988) has the molecular formula C111H124BBr2ClF14N10Na2O24S5
and a molecular weight of 2660.62 g/mol. Its IUPAC name is disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
Frequently Asked Questions
What is the IUPAC name of disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 158511988) is disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is C.C1CCOC1.CC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(-c4cnc(C(F)(F)F)nc4)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(Br)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)O)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.COC(=O)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(C)C.COC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.NCc1ccc(F)c(Br)c1.O=CO[O-].O=S(=O)(Cl)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1.[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is QTQKFBCLUSJARR-BOMMDZGNSA-M. The full InChI is InChI=1S/C27H24F5N3O3S.C22H22BrF2NO3S.C15H18FNO4S.C14H16FNO4S.C9H15NO2.C7H7BrFN.C6H4ClFO2S.C5H4BF3N2O2.C4H8O.CH2O3.CH4.2Na.H/c1-26(2)20-14-35(39(37,38)18-7-5-17(28)6-8-18)24(23(20)26)22(36)10-4-15-3-9-21(29)19(11-15)16-12-33-25(34-13-16)27(30,31)32;1-22(2)16-12-26(30(28,29)15-7-5-14(24)6-8-15)21(20(16)22)19(27)10-4-13-3-9-18(25)17(23)11-13;1-15(2)11-8-17(13(12(11)15)14(18)21-3)22(19,20)10-6-4-9(16)5-7-10;1-14(2)10-7-16(12(11(10)14)13(17)18)21(19,20)9-5-3-8(15)4-6-9;1-9(2)5-4-10-7(6(5)9)8(11)12-3;8-6-3-5(4-10)1-2-7(6)9;7-11(9,10)6-3-1-5(8)2-4-6;7-5(8,9)4-10-1-3(2-11-4)6(12)13;1-2-4-5-3-1;2-1-4-3;;;;/h3,5-9,11-13,20,23-24H,4,10,14H2,1-2H3;3,5-9,11,16,20-21H,4,10,12H2,1-2H3;4-7,11-13H,8H2,1-3H3;3-6,10-12H,7H2,1-2H3,(H,17,18);5-7,10H,4H2,1-3H3;1-3H,4,10H2;1-4H;1-2,12-13H;1-4H2;1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1/t20-,23-,24+;16-,20-,21+;11-,12-,13-;10-,11-,12-;5-,6-,7-;;;;;;;;;/m00000........./s1.
What are the key properties of disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 2660.62 g/mol, XLogP of 10.43, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(3-bromo-4-fluorophenyl)-1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(3-bromo-4-fluorophenyl)methanamine;4-fluorobenzenesulfonyl chloride;(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydride;methane;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;oxido formate;oxolane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 158511988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).