2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide

C43H55N13O7 — CID 166139103

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide (PubChem CID 166139103) has the molecular formula C43H55N13O7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide
• PubChem CID: 166139103
• Molecular Formula: C43H55N13O7
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.43
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C)cc(OCCCN3CCOCC3)c21.NC=O
• InChI: InChI=1S/C42H52N12O6.CH3NO/c1-7-53-32(22-27(4)48-53)39(56)46-41-44-30-20-26(3)21-35(60-17-11-12-50-15-18-59-19-16-50)37(30)52(41)14-10-9-13-51-36-31(24-29(38(43)55)25-34(36)58-6)45-42(51)47-40(57)33-23-28(5)49-54(33)8-2;2-1-3/h9-10,20-25H,7-8,11-19H2,1-6H3,(H2,43,55)(H,44,46,56)(H,45,47,57);1H,(H2,2,3)/b10-9+
• InChIKey: XUNZDJDFPFGEKO-RRABGKBLSA-N
• XLogP: 3.82
• TPSA: 246.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide (CID 166139103) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C)cc(OCCCN3CCOCC3)c21.NC=O.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide?

The InChIKey is XUNZDJDFPFGEKO-RRABGKBLSA-N. The full InChI is InChI=1S/C42H52N12O6.CH3NO/c1-7-53-32(22-27(4)48-53)39(56)46-41-44-30-20-26(3)21-35(60-17-11-12-50-15-18-59-19-16-50)37(30)52(41)14-10-9-13-51-36-31(24-29(38(43)55)25-34(36)58-6)45-42(51)47-40(57)33-23-28(5)49-54(33)8-2;2-1-3/h9-10,20-25H,7-8,11-19H2,1-6H3,(H2,43,55)(H,44,46,56)(H,45,47,57);1H,(H2,2,3)/b10-9+;.

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide has a molecular weight of 866.00 g/mol, XLogP of 3.82, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide is sourced from PubChem (CID 166139103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).