(5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C104H108BBr4ClF14N14O18S3 — CID 157093072

About (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

(5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 157093072) has the molecular formula C104H108BBr4ClF14N14O18S3 and a molecular weight of 2570.14 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

• Compound Name: (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• PubChem CID: 157093072
• Molecular Formula: C104H108BBr4ClF14N14O18S3
• Molecular Weight: 2570.14 g/mol
• Exact Mass: 2564.34
• IUPAC Name: (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• SMILES: C.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Br)ccc1F.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)O.NCc1cc(Br)ccc1F.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccc1F)[C@H]1NC[C@@H]2C[C@@H]21.O=S(=O)(Cl)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H19F5N4O3S.C19H17BrF2N2O3S.C18H22BrFN2O3.C13H14BrFN2O.C11H17NO4.C7H7BrFN.C6H4ClFO2S.C5H4BF3N2O2.CH4/c25-17-2-4-18(5-3-17)37(35,36)33-12-15-8-19(15)21(33)22(34)30-9-14-7-13(1-6-20(14)26)16-10-31-23(32-11-16)24(27,28)29;20-13-1-6-17(22)11(7-13)9-23-19(25)18-16-8-12(16)10-24(18)28(26,27)15-4-2-14(21)3-5-15;1-18(2,3)25-17(24)22-9-11-7-13(11)15(22)16(23)21-8-10-6-12(19)4-5-14(10)20;14-9-1-2-11(15)8(3-9)6-17-13(18)12-10-4-7(10)5-16-12;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;8-6-1-2-7(9)5(3-6)4-10;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;/h1-7,10-11,15,19,21H,8-9,12H2,(H,30,34);1-7,12,16,18H,8-10H2,(H,23,25);4-6,11,13,15H,7-9H2,1-3H3,(H,21,23);1-3,7,10,12,16H,4-6H2,(H,17,18);6-8H,4-5H2,1-3H3,(H,13,14);1-3H,4,10H2;1-4H;1-2,12-13H;1H4/t15-,19-,21-;12-,16-,18-;11-,13-,15-;7-,10-,12-;6-,7-,8-;;;;/m00000..../s1
• InChIKey: AEWWBBSUCFJTKX-PIPSASLNSA-N
• XLogP: 17.03
• TPSA: 451.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2570.14
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The IUPAC name of (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 157093072) is (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

What is the SMILES notation for (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The canonical SMILES for (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is C.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Br)ccc1F.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)O.NCc1cc(Br)ccc1F.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccc1F)[C@H]1NC[C@@H]2C[C@@H]21.O=S(=O)(Cl)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The InChIKey is AEWWBBSUCFJTKX-PIPSASLNSA-N. The full InChI is InChI=1S/C24H19F5N4O3S.C19H17BrF2N2O3S.C18H22BrFN2O3.C13H14BrFN2O.C11H17NO4.C7H7BrFN.C6H4ClFO2S.C5H4BF3N2O2.CH4/c25-17-2-4-18(5-3-17)37(35,36)33-12-15-8-19(15)21(33)22(34)30-9-14-7-13(1-6-20(14)26)16-10-31-23(32-11-16)24(27,28)29;20-13-1-6-17(22)11(7-13)9-23-19(25)18-16-8-12(16)10-24(18)28(26,27)15-4-2-14(21)3-5-15;1-18(2,3)25-17(24)22-9-11-7-13(11)15(22)16(23)21-8-10-6-12(19)4-5-14(10)20;14-9-1-2-11(15)8(3-9)6-17-13(18)12-10-4-7(10)5-16-12;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;8-6-1-2-7(9)5(3-6)4-10;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;/h1-7,10-11,15,19,21H,8-9,12H2,(H,30,34);1-7,12,16,18H,8-10H2,(H,23,25);4-6,11,13,15H,7-9H2,1-3H3,(H,21,23);1-3,7,10,12,16H,4-6H2,(H,17,18);6-8H,4-5H2,1-3H3,(H,13,14);1-3H,4,10H2;1-4H;1-2,12-13H;1H4/t15-,19-,21-;12-,16-,18-;11-,13-,15-;7-,10-,12-;6-,7-,8-;;;;/m00000..../s1.

What are the key properties of (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

(5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 2570.14 g/mol, XLogP of 17.03, 21 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-fluorophenyl)methanamine;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;4-fluorobenzenesulfonyl chloride;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;(1S,2S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 157093072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).