1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide

C38H37F3N12O6 — CID 167531664

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 167531664) has the molecular formula C38H37F3N12O6 and a molecular weight of 814.79 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 167531664
• Molecular Formula: C38H37F3N12O6
• Molecular Weight: 814.79 g/mol
• Exact Mass: 814.29
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC(F)(F)F)nc2cc(C(N)=O)c3oc(C)cc3c21
• InChI: InChI=1S/C38H37F3N12O6/c1-6-52-26(11-18(2)48-52)34(56)46-37-44-24-14-21(32(42)54)15-28(58-5)30(24)51(37)10-8-7-9-50-29-22-13-20(4)59-31(22)23(33(43)55)16-25(29)45-36(50)47-35(57)27-12-19(3)49-53(27)17-38(39,40)41/h7-8,11-16H,6,9-10,17H2,1-5H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)/b8-7+
• InChIKey: ABADBGVGTLPVDN-BQYQJAHWSA-N
• XLogP: 5.00
• TPSA: 238.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide (CID 167531664) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC(F)(F)F)nc2cc(C(N)=O)c3oc(C)cc3c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is ABADBGVGTLPVDN-BQYQJAHWSA-N. The full InChI is InChI=1S/C38H37F3N12O6/c1-6-52-26(11-18(2)48-52)34(56)46-37-44-24-14-21(32(42)54)15-28(58-5)30(24)51(37)10-8-7-9-50-29-22-13-20(4)59-31(22)23(33(43)55)16-25(29)45-36(50)47-35(57)27-12-19(3)49-53(27)17-38(39,40)41/h7-8,11-16H,6,9-10,17H2,1-5H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)/b8-7+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 814.79 g/mol, XLogP of 5.00, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 167531664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).