2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride

C89H129BrCl2F3N23O18 — CID 172932805

About 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride

2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride (PubChem CID 172932805) has the molecular formula C89H129BrCl2F3N23O18 and a molecular weight of 2016.96 g/mol. Its IUPAC name is 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride.

Molecular Properties

• Compound Name: 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride
• PubChem CID: 172932805
• Molecular Formula: C89H129BrCl2F3N23O18
• Molecular Weight: 2016.96 g/mol
• Exact Mass: 2013.84
• IUPAC Name: 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride
• SMILES: C.CC(C)O.CC(C)OCc1cc(-c2noc([C@H](C)N)n2)ccn1.CC(C)OCc1cc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)ccn1.CC(C)OCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CC(C)OCc1cc(/C(N)=N/O)ccn1.CC(C)OCc1cc(C#N)ccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.N#Cc1ccnc(CBr)c1.NO
• InChI: InChI=1S/C19H21F3N6O3.C18H26N4O4.C13H18N4O2.C10H15N3O2.C10H12N2O.C8H15NO4.C7H5BrN2.C3H8O.CH4.2ClH.H3NO/c1-10(2)30-9-13-7-12(5-6-23-13)16-25-18(31-27-16)11(3)24-17(29)14-8-15(19(20,21)22)26-28(14)4;1-11(2)24-10-14-9-13(7-8-19-14)15-21-16(26-22-15)12(3)20-17(23)25-18(4,5)6;1-8(2)18-7-11-6-10(4-5-15-11)12-16-13(9(3)14)19-17-12;1-7(2)15-6-9-5-8(3-4-12-9)10(11)13-14;1-8(2)13-7-10-5-9(6-11)3-4-12-10;1-5(6(10)11)9-7(12)13-8(2,3)4;8-4-7-3-6(5-9)1-2-10-7;1-3(2)4;;;;1-2/h5-8,10-11H,9H2,1-4H3,(H,24,29);7-9,11-12H,10H2,1-6H3,(H,20,23);4-6,8-9H,7,14H2,1-3H3;3-5,7,14H,6H2,1-2H3,(H2,11,13);3-5,8H,7H2,1-2H3;5H,1-4H3,(H,9,12)(H,10,11);1-3H,4H2;3-4H,1-2H3;1H4;2*1H;2H,1H2/t11-;12-;9-;;;5-;;;;;;/m000..0....../s1
• InChIKey: VSDVMZKKRZVYKY-YKSYPANPSA-N
• XLogP: 16.03
• TPSA: 599.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.96
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?

The IUPAC name of 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride (CID 172932805) is 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride.

What is the SMILES notation for 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?

The canonical SMILES for 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride is C.CC(C)O.CC(C)OCc1cc(-c2noc([C@H](C)N)n2)ccn1.CC(C)OCc1cc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)ccn1.CC(C)OCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CC(C)OCc1cc(/C(N)=N/O)ccn1.CC(C)OCc1cc(C#N)ccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.N#Cc1ccnc(CBr)c1.NO.

What is the InChIKey of 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?

The InChIKey is VSDVMZKKRZVYKY-YKSYPANPSA-N. The full InChI is InChI=1S/C19H21F3N6O3.C18H26N4O4.C13H18N4O2.C10H15N3O2.C10H12N2O.C8H15NO4.C7H5BrN2.C3H8O.CH4.2ClH.H3NO/c1-10(2)30-9-13-7-12(5-6-23-13)16-25-18(31-27-16)11(3)24-17(29)14-8-15(19(20,21)22)26-28(14)4;1-11(2)24-10-14-9-13(7-8-19-14)15-21-16(26-22-15)12(3)20-17(23)25-18(4,5)6;1-8(2)18-7-11-6-10(4-5-15-11)12-16-13(9(3)14)19-17-12;1-7(2)15-6-9-5-8(3-4-12-9)10(11)13-14;1-8(2)13-7-10-5-9(6-11)3-4-12-10;1-5(6(10)11)9-7(12)13-8(2,3)4;8-4-7-3-6(5-9)1-2-10-7;1-3(2)4;;;;1-2/h5-8,10-11H,9H2,1-4H3,(H,24,29);7-9,11-12H,10H2,1-6H3,(H,20,23);4-6,8-9H,7,14H2,1-3H3;3-5,7,14H,6H2,1-2H3,(H2,11,13);3-5,8H,7H2,1-2H3;5H,1-4H3,(H,9,12)(H,10,11);1-3H,4H2;3-4H,1-2H3;1H4;2*1H;2H,1H2/t11-;12-;9-;;;5-;;;;;;/m000..0....../s1.

What are the key properties of 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?

2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride has a molecular weight of 2016.96 g/mol, XLogP of 16.03, 28 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)pyridine-4-carbonitrile;tert-butyl N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;hydroxylamine;N'-hydroxy-2-(propan-2-yloxymethyl)pyridine-4-carboximidamide;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-N-[(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;propan-2-ol;2-(propan-2-yloxymethyl)pyridine-4-carbonitrile;(1S)-1-[3-[2-(propan-2-yloxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 172932805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).