4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride

C86H108BrCl2F15N22O14 — CID 172964923

About 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride

4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride (PubChem CID 172964923) has the molecular formula C86H108BrCl2F15N22O14 and a molecular weight of 2109.73 g/mol. Its IUPAC name is 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride.

Molecular Properties

• Compound Name: 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride
• PubChem CID: 172964923
• Molecular Formula: C86H108BrCl2F15N22O14
• Molecular Weight: 2109.73 g/mol
• Exact Mass: 2106.67
• IUPAC Name: 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride
• SMILES: Brc1ccnc(C2CCC2)c1.CC(=O)[C@H](C)NC(=O)c1cc(C(F)(F)F)nn1C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CCC3)c2)no1.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)C(=O)OC(C)(C)C.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.N/C(=N\O)c1ccnc(C2CCC2)c1.NO.O=CC(F)(F)F.[C-]#[N+]c1ccnc(C2CCC2)c1
• InChI: InChI=1S/C19H19F3N6O2.C13H18F3N3O3.C10H12F3N3O2.C10H13N3O.C10H10N2.C9H10BrN.C7H15NO2.C6H5F3N2O2.C2HF3O.2ClH.H3NO/c1-10(24-17(29)14-9-15(19(20,21)22)26-28(14)2)18-25-16(27-30-18)12-6-7-23-13(8-12)11-4-3-5-11;1-7(11(21)22-12(2,3)4)17-10(20)8-6-9(13(14,15)16)18-19(8)5;1-5(6(2)17)14-9(18)7-4-8(10(11,12)13)15-16(7)3;11-10(13-14)8-4-5-12-9(6-8)7-2-1-3-7;1-11-9-5-6-12-10(7-9)8-3-2-4-8;10-8-4-5-11-9(6-8)7-2-1-3-7;1-5(8)6(9)10-7(2,3)4;1-11-3(5(12)13)2-4(10-11)6(7,8)9;3-2(4,5)1-6;;;1-2/h6-11H,3-5H2,1-2H3,(H,24,29);6-7H,1-5H3,(H,17,20);4-5H,1-3H3,(H,14,18);4-7,14H,1-3H2,(H2,11,13);5-8H,2-4H2;4-7H,1-3H2;5H,8H2,1-4H3;2H,1H3,(H,12,13);1H;2*1H;2H,1H2/t;7-;5-;;;;5-;;;;;/m.00...0...../s1
• InChIKey: MLRAVLOJYYIILM-HPJBNOEKSA-N
• XLogP: 16.88
• TPSA: 508.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.73
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride?

The IUPAC name of 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride (CID 172964923) is 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride.

What is the SMILES notation for 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride?

The canonical SMILES for 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride is Brc1ccnc(C2CCC2)c1.CC(=O)[C@H](C)NC(=O)c1cc(C(F)(F)F)nn1C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CCC3)c2)no1.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)C(=O)OC(C)(C)C.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.N/C(=N\O)c1ccnc(C2CCC2)c1.NO.O=CC(F)(F)F.[C-]#[N+]c1ccnc(C2CCC2)c1.

What is the InChIKey of 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride?

The InChIKey is MLRAVLOJYYIILM-HPJBNOEKSA-N. The full InChI is InChI=1S/C19H19F3N6O2.C13H18F3N3O3.C10H12F3N3O2.C10H13N3O.C10H10N2.C9H10BrN.C7H15NO2.C6H5F3N2O2.C2HF3O.2ClH.H3NO/c1-10(24-17(29)14-9-15(19(20,21)22)26-28(14)2)18-25-16(27-30-18)12-6-7-23-13(8-12)11-4-3-5-11;1-7(11(21)22-12(2,3)4)17-10(20)8-6-9(13(14,15)16)18-19(8)5;1-5(6(2)17)14-9(18)7-4-8(10(11,12)13)15-16(7)3;11-10(13-14)8-4-5-12-9(6-8)7-2-1-3-7;1-11-9-5-6-12-10(7-9)8-3-2-4-8;10-8-4-5-11-9(6-8)7-2-1-3-7;1-5(8)6(9)10-7(2,3)4;1-11-3(5(12)13)2-4(10-11)6(7,8)9;3-2(4,5)1-6;;;1-2/h6-11H,3-5H2,1-2H3,(H,24,29);6-7H,1-5H3,(H,17,20);4-5H,1-3H3,(H,14,18);4-7,14H,1-3H2,(H2,11,13);5-8H,2-4H2;4-7H,1-3H2;5H,8H2,1-4H3;2H,1H3,(H,12,13);1H;2*1H;2H,1H2/t;7-;5-;;;;5-;;;;;/m.00...0...../s1.

What are the key properties of 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride?

4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride has a molecular weight of 2109.73 g/mol, XLogP of 16.88, 17 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-cyclobutylpyridine;tert-butyl (2S)-2-aminopropanoate;tert-butyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;2-cyclobutyl-N'-hydroxypyridine-4-carboximidamide;2-cyclobutyl-4-isocyanopyridine;N-[1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;1-methyl-N-[(2S)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde;dihydrochloride is sourced from PubChem (CID 172964923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).