2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C39H41F6N11O9 — CID 175733332

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175733332) has the molecular formula C39H41F6N11O9 and a molecular weight of 921.81 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]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175733332
• Molecular Formula: C39H41F6N11O9
• Molecular Weight: 921.81 g/mol
• Exact Mass: 921.30
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cccc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H39N11O5.2C2HF3O2/c1-7-45-25(16-20(3)41-45)32(48)39-34-37-23-12-11-13-27(50-5)29(23)43(34)14-9-10-15-44-30-24(18-22(31(36)47)19-28(30)51-6)38-35(44)40-33(49)26-17-21(4)42-46(26)8-2;2*3-2(4,5)1(6)7/h9-13,16-19H,7-8,14-15H2,1-6H3,(H2,36,47)(H,37,39,48)(H,38,40,49);2*(H,6,7)/b10-9+
• InChIKey: KXUUTBVMPNBNTO-TTWKNDKESA-N
• XLogP: 5.58
• TPSA: 265.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.81
LogP ≤ 5	5.58
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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175733332) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

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]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCn1nc(C)cc1C(=O)Nc1nc2cccc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KXUUTBVMPNBNTO-TTWKNDKESA-N. The full InChI is InChI=1S/C35H39N11O5.2C2HF3O2/c1-7-45-25(16-20(3)41-45)32(48)39-34-37-23-12-11-13-27(50-5)29(23)43(34)14-9-10-15-44-30-24(18-22(31(36)47)19-28(30)51-6)38-35(44)40-33(49)26-17-21(4)42-46(26)8-2;2*3-2(4,5)1(6)7/h9-13,16-19H,7-8,14-15H2,1-6H3,(H2,36,47)(H,37,39,48)(H,38,40,49);2*(H,6,7)/b10-9+;;.

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]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 921.81 g/mol, XLogP of 5.58, 13 rotatable bonds, 5 hydrogen bond donors, and 15 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]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175733332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).