1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide

C42H38N12O7 — CID 166055680

About 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 166055680) has the molecular formula C42H38N12O7 and a molecular weight of 822.84 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 166055680
• Molecular Formula: C42H38N12O7
• Molecular Weight: 822.84 g/mol
• Exact Mass: 822.30
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide
• SMILES: C#CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC3COC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC#C)nc2cc(C(N)=O)c3oc(C)cc3c21
• InChI: InChI=1S/C42H38N12O7/c1-6-10-53-31(14-22(3)49-53)39(57)47-41-46-30-19-28(38(44)56)36-27(16-24(5)60-36)34(30)51(41)12-8-9-13-52-35-29(17-25(37(43)55)18-33(35)61-26-20-59-21-26)45-42(52)48-40(58)32-15-23(4)50-54(32)11-7-2/h1-2,8-9,14-19,26H,10-13,20-21H2,3-5H3,(H2,43,55)(H2,44,56)(H,45,48,58)(H,46,47,57)/b9-8+
• InChIKey: LFUXRKRAOWYICW-CMDGGOBGSA-N
• XLogP: 3.45
• TPSA: 247.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.84
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide (CID 166055680) is 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide is C#CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC3COC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC#C)nc2cc(C(N)=O)c3oc(C)cc3c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is LFUXRKRAOWYICW-CMDGGOBGSA-N. The full InChI is InChI=1S/C42H38N12O7/c1-6-10-53-31(14-22(3)49-53)39(57)47-41-46-30-19-28(38(44)56)36-27(16-24(5)60-36)34(30)51(41)12-8-9-13-52-35-29(17-25(37(43)55)18-33(35)61-26-20-59-21-26)45-42(52)48-40(58)32-15-23(4)50-54(32)11-7-2/h1-2,8-9,14-19,26H,10-13,20-21H2,3-5H3,(H2,43,55)(H2,44,56)(H,45,48,58)(H,46,47,57)/b9-8+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 822.84 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazol-1-yl]but-2-enyl]-7-methyl-2-[(5-methyl-2-prop-2-ynylpyrazole-3-carbonyl)amino]furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 166055680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).