1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C39H45N13O6 — CID 164587876

About 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 164587876) has the molecular formula C39H45N13O6 and a molecular weight of 791.87 g/mol. Its IUPAC name is 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 164587876
• Molecular Formula: C39H45N13O6
• Molecular Weight: 791.87 g/mol
• Exact Mass: 791.36
• IUPAC Name: 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2C)nc2cc(C(N)=O)cc(OCCC3CNC3)c21
• InChI: InChI=1S/C39H45N13O6/c1-6-52-29(14-22(3)48-52)37(56)46-39-43-26-15-24(34(40)53)17-30(57-5)32(26)50(39)10-7-8-11-51-33-27(44-38(51)45-36(55)28-13-21(2)47-49(28)4)16-25(35(41)54)18-31(33)58-12-9-23-19-42-20-23/h7-8,13-18,23,42H,6,9-12,19-20H2,1-5H3,(H2,40,53)(H2,41,54)(H,43,46,56)(H,44,45,55)/b8-7+
• InChIKey: YGBCFTGQGSPTII-BQYQJAHWSA-N
• XLogP: 2.91
• TPSA: 246.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.87
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 164587876) is 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2C)nc2cc(C(N)=O)cc(OCCC3CNC3)c21.

What is the InChIKey of 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is YGBCFTGQGSPTII-BQYQJAHWSA-N. The full InChI is InChI=1S/C39H45N13O6/c1-6-52-29(14-22(3)48-52)37(56)46-39-43-26-15-24(34(40)53)17-30(57-5)32(26)50(39)10-7-8-11-51-33-27(44-38(51)45-36(55)28-13-21(2)47-49(28)4)16-25(35(41)54)18-31(33)58-12-9-23-19-42-20-23/h7-8,13-18,23,42H,6,9-12,19-20H2,1-5H3,(H2,40,53)(H2,41,54)(H,43,46,56)(H,44,45,55)/b8-7+.

What are the key properties of 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 791.87 g/mol, XLogP of 2.91, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 164587876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).