2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane

C35H41N11O4 — CID 160680478

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane (PubChem CID 160680478) has the molecular formula C35H41N11O4 and a molecular weight of 679.79 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]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane
• PubChem CID: 160680478
• Molecular Formula: C35H41N11O4
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.33
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane
• SMILES: C.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c(OC)cccc21
• InChI: InChI=1S/C34H37N11O4.CH4/c1-6-44-26(17-20(3)40-44)31(47)38-33-36-23-19-22(30(35)46)13-14-24(23)42(33)15-8-9-16-43-25-11-10-12-28(49-5)29(25)37-34(43)39-32(48)27-18-21(4)41-45(27)7-2;/h8-14,17-19H,6-7,15-16H2,1-5H3,(H2,35,46)(H,36,38,47)(H,37,39,48);1H4/b9-8+
• InChIKey: ROBPRGJFOQTZAN-HRNDJLQDSA-N
• XLogP: 4.94
• TPSA: 181.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane (CID 160680478) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane.

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]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane is C.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c(OC)cccc21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane?

The InChIKey is ROBPRGJFOQTZAN-HRNDJLQDSA-N. The full InChI is InChI=1S/C34H37N11O4.CH4/c1-6-44-26(17-20(3)40-44)31(47)38-33-36-23-19-22(30(35)46)13-14-24(23)42(33)15-8-9-16-43-25-11-10-12-28(49-5)29(25)37-34(43)39-32(48)27-18-21(4)41-45(27)7-2;/h8-14,17-19H,6-7,15-16H2,1-5H3,(H2,35,46)(H,36,38,47)(H,37,39,48);1H4/b9-8+;.

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]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane has a molecular weight of 679.79 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane is sourced from PubChem (CID 160680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).