1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide

C44H50ClN13O6 — CID 176653322

About 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide

1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide (PubChem CID 176653322) has the molecular formula C44H50ClN13O6 and a molecular weight of 892.42 g/mol. Its IUPAC name is 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide
• PubChem CID: 176653322
• Molecular Formula: C44H50ClN13O6
• Molecular Weight: 892.42 g/mol
• Exact Mass: 891.37
• IUPAC Name: 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NCl)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCNCC3)c21
• InChI: InChI=1S/C44H50ClN13O6/c1-6-57-33(20-26(3)53-57)41(61)50-43-49-32-23-30(40(60)52-45)25-35(63-5)37(32)55(43)17-9-10-18-56-38-31(48-44(56)51-42(62)34-21-27(4)54-58(34)7-2)22-29(39(46)59)24-36(38)64-19-11-8-12-28-13-15-47-16-14-28/h9-10,20-25,28,47H,6-7,12-19H2,1-5H3,(H2,46,59)(H,52,60)(H,48,51,62)(H,49,50,61)/b10-9+
• InChIKey: LNRICNVKEGZARO-MDZDMXLPSA-N
• XLogP: 4.96
• TPSA: 232.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.42
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide (CID 176653322) is 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NCl)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCNCC3)c21.

What is the InChIKey of 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide?

The InChIKey is LNRICNVKEGZARO-MDZDMXLPSA-N. The full InChI is InChI=1S/C44H50ClN13O6/c1-6-57-33(20-26(3)53-57)41(61)50-43-49-32-23-30(40(60)52-45)25-35(63-5)37(32)55(43)17-9-10-18-56-38-31(48-44(56)51-42(62)34-21-27(4)54-58(34)7-2)22-29(39(46)59)24-36(38)64-19-11-8-12-28-13-15-47-16-14-28/h9-10,20-25,28,47H,6-7,12-19H2,1-5H3,(H2,46,59)(H,52,60)(H,48,51,62)(H,49,50,61)/b10-9+.

What are the key properties of 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide?

1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide has a molecular weight of 892.42 g/mol, XLogP of 4.96, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 176653322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).