6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride

C52H70Br4ClN11O9 — CID 157105647

About 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride

6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride (PubChem CID 157105647) has the molecular formula C52H70Br4ClN11O9 and a molecular weight of 1383.48 g/mol. Its IUPAC name is 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride
• PubChem CID: 157105647
• Molecular Formula: C52H70Br4ClN11O9
• Molecular Weight: 1383.48 g/mol
• Exact Mass: 1378.40
• IUPAC Name: 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride
• SMILES: Cl.O=C(O)c1ccc(Br)nc1.[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C1([2H])[2H]
• InChI: InChI=1S/C15H20BrN3O3.C11H14BrN3O.C10H12BrN3O.C10H19NO2.C6H4BrNO2.ClH/c1-15(2,3)22-14(21)19-8-6-18(7-9-19)13(20)11-4-5-12(16)17-10-11;1-14-4-6-15(7-5-14)11(16)9-2-3-10(12)13-8-9;11-9-2-1-8(7-13-9)10(15)14-5-3-12-4-6-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-2-1-4(3-8-5)6(9)10;/h4-5,10H,6-9H2,1-3H3;2-3,8H,4-7H2,1H3;1-2,7,12H,3-6H2;4-8H2,1-3H3;1-3H,(H,9,10);1H/i6D2,7D2,8D2,9D2;1D3,4D2,5D2,6D2,7D2;3D2,4D2,5D2,6D2;5D2,6D2,7D2,8D2
• InChIKey: YFOLDDAHIYIFTG-BFAHUQGFSA-N
• XLogP: 9.03
• TPSA: 224.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.48
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride?

The IUPAC name of 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride (CID 157105647) is 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride?

The canonical SMILES for 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride is Cl.O=C(O)c1ccc(Br)nc1.[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(Br)nc2)C1([2H])[2H].

What is the InChIKey of 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride?

The InChIKey is YFOLDDAHIYIFTG-BFAHUQGFSA-N. The full InChI is InChI=1S/C15H20BrN3O3.C11H14BrN3O.C10H12BrN3O.C10H19NO2.C6H4BrNO2.ClH/c1-15(2,3)22-14(21)19-8-6-18(7-9-19)13(20)11-4-5-12(16)17-10-11;1-14-4-6-15(7-5-14)11(16)9-2-3-10(12)13-8-9;11-9-2-1-8(7-13-9)10(15)14-5-3-12-4-6-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-2-1-4(3-8-5)6(9)10;/h4-5,10H,6-9H2,1-3H3;2-3,8H,4-7H2,1H3;1-2,7,12H,3-6H2;4-8H2,1-3H3;1-3H,(H,9,10);1H/i6D2,7D2,8D2,9D2;1D3,4D2,5D2,6D2,7D2;3D2,4D2,5D2,6D2;5D2,6D2,7D2,8D2;;.

What are the key properties of 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride?

6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride has a molecular weight of 1383.48 g/mol, XLogP of 9.03, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 157105647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).