sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate

C81H113Br4F14N12NaO16 — CID 164986571

About sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate

sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate (PubChem CID 164986571) has the molecular formula C81H113Br4F14N12NaO16 and a molecular weight of 2122.46 g/mol. Its IUPAC name is sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate.

Molecular Properties

• Compound Name: sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate
• PubChem CID: 164986571
• Molecular Formula: C81H113Br4F14N12NaO16
• Molecular Weight: 2122.46 g/mol
• Exact Mass: 2117.50
• IUPAC Name: sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate
• SMILES: BrBr.C.C.CC(=O)O.CC(=O)[O-].CC(Br)C(=O)Nc1ccc(F)cn1.COc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cn1.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1Br.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1C#N.COc1ncc(C2CNCCC2(F)F)cc1C#N.O=CC(F)(F)F.[2H]CC.[2H]CF.[2H]CF.[Na+]
• InChI: InChI=1S/C17H21F2N3O3.C16H21BrF2N2O3.C16H22F2N2O3.C12H13F2N3O.C8H8BrFN2O.C2HF3O.2C2H4O2.C2H6.2CH3F.2CH4.Br2.Na/c1-16(2,3)25-15(23)22-6-5-17(18,19)13(10-22)12-7-11(8-20)14(24-4)21-9-12;1-15(2,3)24-14(22)21-6-5-16(18,19)11(9-21)10-7-12(17)13(23-4)20-8-10;1-15(2,3)23-14(21)20-8-7-16(17,18)12(10-20)11-5-6-13(22-4)19-9-11;1-18-11-8(5-15)4-9(6-17-11)10-7-16-3-2-12(10,13)14;1-5(9)8(13)12-7-3-2-6(10)4-11-7;3-2(4,5)1-6;2*1-2(3)4;3*1-2;;;1-2;/h7,9,13H,5-6,10H2,1-4H3;7-8,11H,5-6,9H2,1-4H3;5-6,9,12H,7-8,10H2,1-4H3;4,6,10,16H,2-3,7H2,1H3;2-5H,1H3,(H,11,12,13);1H;2*1H3,(H,3,4);1-2H3;2*1H3;2*1H4;;/q;;;;;;;;;;;;;;+1/p-1/i;;;;;;;;3*1D
• InChIKey: NNQFKNCRPZGXEC-CZRYVFHNSA-M
• XLogP: 16.36
• TPSA: 373.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.46
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate?

The IUPAC name of sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate (CID 164986571) is sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate.

What is the SMILES notation for sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate?

The canonical SMILES for sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate is BrBr.C.C.CC(=O)O.CC(=O)[O-].CC(Br)C(=O)Nc1ccc(F)cn1.COc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cn1.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1Br.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1C#N.COc1ncc(C2CNCCC2(F)F)cc1C#N.O=CC(F)(F)F.[2H]CC.[2H]CF.[2H]CF.[Na+].

What is the InChIKey of sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate?

The InChIKey is NNQFKNCRPZGXEC-CZRYVFHNSA-M. The full InChI is InChI=1S/C17H21F2N3O3.C16H21BrF2N2O3.C16H22F2N2O3.C12H13F2N3O.C8H8BrFN2O.C2HF3O.2C2H4O2.C2H6.2CH3F.2CH4.Br2.Na/c1-16(2,3)25-15(23)22-6-5-17(18,19)13(10-22)12-7-11(8-20)14(24-4)21-9-12;1-15(2,3)24-14(22)21-6-5-16(18,19)11(9-21)10-7-12(17)13(23-4)20-8-10;1-15(2,3)23-14(21)20-8-7-16(17,18)12(10-20)11-5-6-13(22-4)19-9-11;1-18-11-8(5-15)4-9(6-17-11)10-7-16-3-2-12(10,13)14;1-5(9)8(13)12-7-3-2-6(10)4-11-7;3-2(4,5)1-6;2*1-2(3)4;3*1-2;;;1-2;/h7,9,13H,5-6,10H2,1-4H3;7-8,11H,5-6,9H2,1-4H3;5-6,9,12H,7-8,10H2,1-4H3;4,6,10,16H,2-3,7H2,1H3;2-5H,1H3,(H,11,12,13);1H;2*1H3,(H,3,4);1-2H3;2*1H3;2*1H4;;/q;;;;;;;;;;;;;;+1/p-1/i;;;;;;;;3*1D;;;;.

What are the key properties of sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate?

sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate has a molecular weight of 2122.46 g/mol, XLogP of 16.36, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;tert-butyl 3-(5-bromo-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 3-(5-cyano-6-methoxy-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate;tert-butyl 4,4-difluoro-3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;5-(4,4-difluoropiperidin-3-yl)-2-methoxypyridine-3-carbonitrile;methane;molecular bromine;2,2,2-trifluoroacetaldehyde;acetate is sourced from PubChem (CID 164986571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).