1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C39H42F6N12O9 — CID 175733321

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175733321) has the molecular formula C39H42F6N12O9 and a molecular weight of 936.83 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175733321
• Molecular Formula: C39H42F6N12O9
• Molecular Weight: 936.83 g/mol
• Exact Mass: 936.31
• IUPAC Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(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/C35H40N12O5.2C2HF3O2/c1-6-46-26(14-19(3)42-46)32(50)40-34-38-23-16-21(30(36)48)10-11-25(23)44(34)12-8-9-13-45-29-24(17-22(31(37)49)18-28(29)52-5)39-35(45)41-33(51)27-15-20(4)43-47(27)7-2;2*3-2(4,5)1(6)7/h10-11,14-18H,6-9,12-13H2,1-5H3,(H2,36,48)(H2,37,49)(H,38,40,50)(H,39,41,51);2*(H,6,7)
• InChIKey: IFQBYDDNCZLMGO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 299.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.83
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	6
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 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175733321) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(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 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IFQBYDDNCZLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N12O5.2C2HF3O2/c1-6-46-26(14-19(3)42-46)32(50)40-34-38-23-16-21(30(36)48)10-11-25(23)44(34)12-8-9-13-45-29-24(17-22(31(37)49)18-28(29)52-5)39-35(45)41-33(51)27-15-20(4)43-47(27)7-2;2*3-2(4,5)1(6)7/h10-11,14-18H,6-9,12-13H2,1-5H3,(H2,36,48)(H2,37,49)(H,38,40,50)(H,39,41,51);2*(H,6,7).

What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 936.83 g/mol, XLogP of 4.89, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175733321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).