1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

C44H53N15O6 — CID 178003222

About 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 178003222) has the molecular formula C44H53N15O6 and a molecular weight of 888.01 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• PubChem CID: 178003222
• Molecular Formula: C44H53N15O6
• Molecular Weight: 888.01 g/mol
• Exact Mass: 887.43
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NC)cn3)c21.CCn1nc(C)cc1C=O
• InChI: InChI=1S/C37H43N13O5.C7H10N2O/c1-6-50-28(15-22(2)46-50)35(53)45-37-44-26-16-23(33(38)51)18-29(54-5)31(26)49(37)13-8-7-12-48-32-27(43-36(48)41-4)17-24(34(39)52)19-30(32)55-14-10-9-11-47-21-25(40-3)20-42-47;1-3-9-7(5-10)4-6(2)8-9/h7-10,15-21,40H,6,11-14H2,1-5H3,(H2,38,51)(H2,39,52)(H,41,43)(H,44,45,53);4-5H,3H2,1-2H3/b8-7+,10-9+
• InChIKey: XCTAOWSCNQIRJJ-PHIMWRIVSA-N
• XLogP: 4.56
• TPSA: 263.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 178003222) is 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NC)cn3)c21.CCn1nc(C)cc1C=O.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The InChIKey is XCTAOWSCNQIRJJ-PHIMWRIVSA-N. The full InChI is InChI=1S/C37H43N13O5.C7H10N2O/c1-6-50-28(15-22(2)46-50)35(53)45-37-44-26-16-23(33(38)51)18-29(54-5)31(26)49(37)13-8-7-12-48-32-27(43-36(48)41-4)17-24(34(39)52)19-30(32)55-14-10-9-11-47-21-25(40-3)20-42-47;1-3-9-7(5-10)4-6(2)8-9/h7-10,15-21,40H,6,11-14H2,1-5H3,(H2,38,51)(H2,39,52)(H,41,43)(H,44,45,53);4-5H,3H2,1-2H3/b8-7+,10-9+;.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 888.01 g/mol, XLogP of 4.56, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 178003222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).