[4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride

C87H102B2BrClF3N25O14 — CID 160650288

About [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride

[4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride (PubChem CID 160650288) has the molecular formula C87H102B2BrClF3N25O14 and a molecular weight of 1915.91 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride
• PubChem CID: 160650288
• Molecular Formula: C87H102B2BrClF3N25O14
• Molecular Weight: 1915.91 g/mol
• Exact Mass: 1913.70
• IUPAC Name: [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)n1.CC(C)(C)c1noc(C(=O)NCc2ccc(B(O)O)cc2F)n1.CC(C)(C)c1noc(C(=O)O)n1.CN(C)c1ccc(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3[nH]2)nc1.CN(C)c1ccc(C=O)nc1.Cl.NCc1ccc(B(O)O)cc1.Nc1nccc(Br)c1N
• InChI: InChI=1S/C27H27FN8O2.C19H21FN6O2.C14H17BFN3O4.C8H10N2O.C7H10BNO2.C7H10N2O3.C5H6BrN3.ClH/c1-27(2,3)26-34-25(38-35-26)24(37)31-13-16-7-6-15(12-19(16)28)18-10-11-29-23-21(18)32-22(33-23)20-9-8-17(14-30-20)36(4)5;1-19(2,3)18-25-17(28-26-18)16(27)24-9-11-5-4-10(8-13(11)20)12-6-7-23-15(22)14(12)21;1-14(2,3)13-18-12(23-19-13)11(20)17-7-8-4-5-9(15(21)22)6-10(8)16;1-10(2)8-4-3-7(6-11)9-5-8;9-5-6-1-3-7(4-2-6)8(10)11;1-7(2,3)6-8-4(5(10)11)12-9-6;6-3-1-2-9-5(8)4(3)7;/h6-12,14H,13H2,1-5H3,(H,31,37)(H,29,32,33);4-8H,9,21H2,1-3H3,(H2,22,23)(H,24,27);4-6,21-22H,7H2,1-3H3,(H,17,20);3-6H,1-2H3;1-4,10-11H,5,9H2;1-3H3,(H,10,11);1-2H,7H2,(H2,8,9);1H
• InChIKey: MPTOJNUJBVFBIE-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 607.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.91
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride?

The IUPAC name of [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride (CID 160650288) is [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride.

What is the SMILES notation for [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride?

The canonical SMILES for [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)n1.CC(C)(C)c1noc(C(=O)NCc2ccc(B(O)O)cc2F)n1.CC(C)(C)c1noc(C(=O)O)n1.CN(C)c1ccc(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3[nH]2)nc1.CN(C)c1ccc(C=O)nc1.Cl.NCc1ccc(B(O)O)cc1.Nc1nccc(Br)c1N.

What is the InChIKey of [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride?

The InChIKey is MPTOJNUJBVFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2.C19H21FN6O2.C14H17BFN3O4.C8H10N2O.C7H10BNO2.C7H10N2O3.C5H6BrN3.ClH/c1-27(2,3)26-34-25(38-35-26)24(37)31-13-16-7-6-15(12-19(16)28)18-10-11-29-23-21(18)32-22(33-23)20-9-8-17(14-30-20)36(4)5;1-19(2,3)18-25-17(28-26-18)16(27)24-9-11-5-4-10(8-13(11)20)12-6-7-23-15(22)14(12)21;1-14(2,3)13-18-12(23-19-13)11(20)17-7-8-4-5-9(15(21)22)6-10(8)16;1-10(2)8-4-3-7(6-11)9-5-8;9-5-6-1-3-7(4-2-6)8(10)11;1-7(2,3)6-8-4(5(10)11)12-9-6;6-3-1-2-9-5(8)4(3)7;/h6-12,14H,13H2,1-5H3,(H,31,37)(H,29,32,33);4-8H,9,21H2,1-3H3,(H2,22,23)(H,24,27);4-6,21-22H,7H2,1-3H3,(H,17,20);3-6H,1-2H3;1-4,10-11H,5,9H2;1-3H3,(H,10,11);1-2H,7H2,(H2,8,9);1H.

What are the key properties of [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride?

[4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride has a molecular weight of 1915.91 g/mol, XLogP of 9.56, 19 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]boronic acid;4-bromopyridine-2,3-diamine;3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]boronic acid;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;5-(dimethylamino)pyridine-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 160650288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).