sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide

C128H178BrF8N14NaO30 — CID 161170033

About sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 161170033) has the molecular formula C128H178BrF8N14NaO30 and a molecular weight of 2647.78 g/mol. Its IUPAC name is sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 161170033
• Molecular Formula: C128H178BrF8N14NaO30
• Molecular Weight: 2647.78 g/mol
• Exact Mass: 2645.18
• IUPAC Name: sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: C.CC(=O)O.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCNCC3)n(C[C@@H]3CCO3)c2c1F.O=CC(F)(F)F.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1.[Na+].[OH-]
• InChI: InChI=1S/C26H37FN2O6.C25H34FN3O5.C20H26FN3O3.C14H25NO4.C13H8BrFN2O.C13H17FN2O3.C12H21NO4.C2HF3O.C2H4O2.CH4.Na.H2O/c1-5-33-24(31)21-7-6-18(23(22(21)27)28-16-20-10-13-34-20)15-19(30)14-17-8-11-29(12-9-17)25(32)35-26(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;3-2(4,5)1-6;1-2(3)4;;;/h6-7,17,20,28H,5,8-16H2,1-4H3;6-7,16-17H,5,8-15H2,1-4H3;3-4,13-14,22H,2,5-12H2,1H3;11H,5-10H2,1-4H3;2-7H,8H2;3-4,8,16H,2,5-7,15H2,1H3;9H,4-8H2,1-3H3,(H,14,15);1H;1H3,(H,3,4);1H4;;1H2/q;;;;;;;;;;+1;/p-1/t20-;17-;14-;;;8-;;;;;;/m000..0....../s1
• InChIKey: FLVJOMBJBRGUPV-HHRRVMDCSA-M
• XLogP: 20.26
• TPSA: 549.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.78
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide (CID 161170033) is sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide is C.CC(=O)O.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCNCC3)n(C[C@@H]3CCO3)c2c1F.O=CC(F)(F)F.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1.[Na+].[OH-].

What is the InChIKey of sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is FLVJOMBJBRGUPV-HHRRVMDCSA-M. The full InChI is InChI=1S/C26H37FN2O6.C25H34FN3O5.C20H26FN3O3.C14H25NO4.C13H8BrFN2O.C13H17FN2O3.C12H21NO4.C2HF3O.C2H4O2.CH4.Na.H2O/c1-5-33-24(31)21-7-6-18(23(22(21)27)28-16-20-10-13-34-20)15-19(30)14-17-8-11-29(12-9-17)25(32)35-26(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;3-2(4,5)1-6;1-2(3)4;;;/h6-7,17,20,28H,5,8-16H2,1-4H3;6-7,16-17H,5,8-15H2,1-4H3;3-4,13-14,22H,2,5-12H2,1H3;11H,5-10H2,1-4H3;2-7H,8H2;3-4,8,16H,2,5-7,15H2,1H3;9H,4-8H2,1-3H3,(H,14,15);1H;1H3,(H,3,4);1H4;;1H2/q;;;;;;;;;;+1;/p-1/t20-;17-;14-;;;8-;;;;;;/m000..0....../s1.

What are the key properties of sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2647.78 g/mol, XLogP of 20.26, 34 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 161170033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).