N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid

C101H110B2N24O11 — CID 159522419

About N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid

N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid (PubChem CID 159522419) has the molecular formula C101H110B2N24O11 and a molecular weight of 1857.77 g/mol. Its IUPAC name is N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid
• PubChem CID: 159522419
• Molecular Formula: C101H110B2N24O11
• Molecular Weight: 1857.77 g/mol
• Exact Mass: 1856.90
• IUPAC Name: N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid
• SMILES: CC(=O)Nc1cccc(N)c1N.CC(=O)Nc1cccc([N+](=O)[O-])c1N.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(NC(C)=O)cccc4[nH]2)nn3Cc2ccc(OC)cc2)c1C)B(C)O.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3Cc2ccc(OC)cc2)c1C)B(C)O.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(NC(C)=O)cccc5[nH]4)c3c2)c1C
• InChI: InChI=1S/C34H36BN7O3.C26H29BN4O3.C25H25N7O.C8H9N3O3.C8H11N3O/c1-6-41(35(4)44)20-25-17-36-18-28(21(25)2)24-12-15-31-27(16-24)32(40-42(31)19-23-10-13-26(45-5)14-11-23)34-38-30-9-7-8-29(33(30)39-34)37-22(3)43;1-5-30(27(3)33)16-21-13-28-14-24(18(21)2)20-8-11-26-23(12-20)25(17-32)29-31(26)15-19-6-9-22(34-4)10-7-19;1-4-26-11-17-12-27-13-19(14(17)2)16-8-9-20-18(10-16)23(32-31-20)25-29-22-7-5-6-21(24(22)30-25)28-15(3)33;1-5(12)10-6-3-2-4-7(8(6)9)11(13)14;1-5(12)11-7-4-2-3-6(9)8(7)10/h7-18,44H,6,19-20H2,1-5H3,(H,37,43)(H,38,39);6-14,17,33H,5,15-16H2,1-4H3;5-10,12-13,26H,4,11H2,1-3H3,(H,28,33)(H,29,30)(H,31,32);2-4H,9H2,1H3,(H,10,12);2-4H,9-10H2,1H3,(H,11,12)
• InChIKey: MBYWRFSPFYHQMV-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 492.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.77
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid?

The IUPAC name of N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid (CID 159522419) is N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid.

What is the SMILES notation for N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid?

The canonical SMILES for N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid is CC(=O)Nc1cccc(N)c1N.CC(=O)Nc1cccc([N+](=O)[O-])c1N.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(NC(C)=O)cccc4[nH]2)nn3Cc2ccc(OC)cc2)c1C)B(C)O.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3Cc2ccc(OC)cc2)c1C)B(C)O.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(NC(C)=O)cccc5[nH]4)c3c2)c1C.

What is the InChIKey of N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid?

The InChIKey is MBYWRFSPFYHQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BN7O3.C26H29BN4O3.C25H25N7O.C8H9N3O3.C8H11N3O/c1-6-41(35(4)44)20-25-17-36-18-28(21(25)2)24-12-15-31-27(16-24)32(40-42(31)19-23-10-13-26(45-5)14-11-23)34-38-30-9-7-8-29(33(30)39-34)37-22(3)43;1-5-30(27(3)33)16-21-13-28-14-24(18(21)2)20-8-11-26-23(12-20)25(17-32)29-31(26)15-19-6-9-22(34-4)10-7-19;1-4-26-11-17-12-27-13-19(14(17)2)16-8-9-20-18(10-16)23(32-31-20)25-29-22-7-5-6-21(24(22)30-25)28-15(3)33;1-5(12)10-6-3-2-4-7(8(6)9)11(13)14;1-5(12)11-7-4-2-3-6(9)8(7)10/h7-18,44H,6,19-20H2,1-5H3,(H,37,43)(H,38,39);6-14,17,33H,5,15-16H2,1-4H3;5-10,12-13,26H,4,11H2,1-3H3,(H,28,33)(H,29,30)(H,31,32);2-4H,9H2,1H3,(H,10,12);2-4H,9-10H2,1H3,(H,11,12).

What are the key properties of N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid?

N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid has a molecular weight of 1857.77 g/mol, XLogP of 16.60, 28 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethyl-methylboronamidic acid;N-(2-amino-3-nitrophenyl)acetamide;N-(2,3-diaminophenyl)acetamide;N-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]acetamide;N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid is sourced from PubChem (CID 159522419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).