(2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C90H100BBr2Cl4F10N15O15S — CID 161172227

About (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

(2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 161172227) has the molecular formula C90H100BBr2Cl4F10N15O15S and a molecular weight of 2166.36 g/mol. Its IUPAC name is (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

• Compound Name: (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• PubChem CID: 161172227
• Molecular Formula: C90H100BBr2Cl4F10N15O15S
• Molecular Weight: 2166.36 g/mol
• Exact Mass: 2161.43
• IUPAC Name: (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(Br)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.NCc1cc(Cl)nc(Br)c1.O=C(CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H19ClF4N4O3S.C23H24ClF3N4O3.C18H22BrClN2O3.C11H17NO4.C6H6BrClN2.C5H4BF3N2O2.C3H8/c25-21-8-13(7-19(32-21)15-11-30-23(31-12-15)24(27,28)29)1-6-20(34)22-14-9-17(10-14)33(22)37(35,36)18-4-2-16(26)3-5-18;1-22(2,3)34-21(33)31-15-8-13(9-15)19(31)17(32)5-4-12-6-16(30-18(24)7-12)14-10-28-20(29-11-14)23(25,26)27;1-18(2,3)25-17(24)22-12-8-11(9-12)16(22)13(23)5-4-10-6-14(19)21-15(20)7-10;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;7-5-1-4(3-9)2-6(8)10-5;7-5(8,9)4-10-1-3(2-11-4)6(12)13;1-3-2/h2-5,7-8,11-12,14,17,22H,1,6,9-10H2;6-7,10-11,13,15,19H,4-5,8-9H2,1-3H3;6-7,11-12,16H,4-5,8-9H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14);1-2H,3,9H2;1-2,12-13H;3H2,1-2H3/t14?,17?,22-;;;;;;/m0....../s1
• InChIKey: URIHMOTWKBNFRD-BMWWHOTDSA-N
• XLogP: 18.23
• TPSA: 409.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2166.36
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The IUPAC name of (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 161172227) is (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

What is the SMILES notation for (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The canonical SMILES for (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(Br)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.NCc1cc(Cl)nc(Br)c1.O=C(CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The InChIKey is URIHMOTWKBNFRD-BMWWHOTDSA-N. The full InChI is InChI=1S/C24H19ClF4N4O3S.C23H24ClF3N4O3.C18H22BrClN2O3.C11H17NO4.C6H6BrClN2.C5H4BF3N2O2.C3H8/c25-21-8-13(7-19(32-21)15-11-30-23(31-12-15)24(27,28)29)1-6-20(34)22-14-9-17(10-14)33(22)37(35,36)18-4-2-16(26)3-5-18;1-22(2,3)34-21(33)31-15-8-13(9-15)19(31)17(32)5-4-12-6-16(30-18(24)7-12)14-10-28-20(29-11-14)23(25,26)27;1-18(2,3)25-17(24)22-12-8-11(9-12)16(22)13(23)5-4-10-6-14(19)21-15(20)7-10;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;7-5-1-4(3-9)2-6(8)10-5;7-5(8,9)4-10-1-3(2-11-4)6(12)13;1-3-2/h2-5,7-8,11-12,14,17,22H,1,6,9-10H2;6-7,10-11,13,15,19H,4-5,8-9H2,1-3H3;6-7,11-12,16H,4-5,8-9H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14);1-2H,3,9H2;1-2,12-13H;3H2,1-2H3/t14?,17?,22-;;;;;;/m0....../s1.

What are the key properties of (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

(2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 2166.36 g/mol, XLogP of 18.23, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromo-6-chloro-4-pyridinyl)methanamine;tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 161172227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).