methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

C39H41F6N11O9 — CID 175733329

About methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175733329) has the molecular formula C39H41F6N11O9 and a molecular weight of 921.81 g/mol. Its IUPAC name is methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175733329
• Molecular Formula: C39H41F6N11O9
• Molecular Weight: 921.81 g/mol
• Exact Mass: 921.30
• IUPAC Name: methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H39N11O5.2C2HF3O2/c1-6-45-28(16-20(3)41-45)31(48)39-34-37-24-18-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51-5)19-25(27)38-35(44)40-32(49)29-17-21(4)42-46(29)7-2;2*3-2(4,5)1(6)7/h10-13,16-19H,6-9,14-15H2,1-5H3,(H2,36,47)(H,37,39,48)(H,38,40,49);2*(H,6,7)
• InChIKey: FLNRYPKWNQFWIH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 273.47 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	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 175733329) is methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FLNRYPKWNQFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N11O5.2C2HF3O2/c1-6-45-28(16-20(3)41-45)31(48)39-34-37-24-18-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51-5)19-25(27)38-35(44)40-32(49)29-17-21(4)42-46(29)7-2;2*3-2(4,5)1(6)7/h10-13,16-19H,6-9,14-15H2,1-5H3,(H2,36,47)(H,37,39,48)(H,38,40,49);2*(H,6,7).

What are the key properties of methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 921.81 g/mol, XLogP of 5.57, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175733329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).