4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C42H48F6N10O8 — CID 155558114

About 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155558114) has the molecular formula C42H48F6N10O8 and a molecular weight of 934.90 g/mol. Its IUPAC name is 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155558114
• Molecular Formula: C42H48F6N10O8
• Molecular Weight: 934.90 g/mol
• Exact Mass: 934.36
• IUPAC Name: 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(CCCc4cn(CCc5ccccc5)nn4)c3)n(C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H46N10O4.2C2HF3O2/c1-45-25-31(41-36(39)29-10-12-33(51-2)13-11-29)23-34(45)38(50)42-32-24-35(37(49)40-15-18-46-19-21-52-22-20-46)47(26-32)16-6-9-30-27-48(44-43-30)17-14-28-7-4-3-5-8-28;2*3-2(4,5)1(6)7/h3-5,7-8,10-13,23-27H,6,9,14-22H2,1-2H3,(H2,39,41)(H,40,49)(H,42,50);2*(H,6,7)
• InChIKey: TZTWKEKUCREUKN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 233.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.90
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155558114) is 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(CCCc4cn(CCc5ccccc5)nn4)c3)n(C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TZTWKEKUCREUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N10O4.2C2HF3O2/c1-45-25-31(41-36(39)29-10-12-33(51-2)13-11-29)23-34(45)38(50)42-32-24-35(37(49)40-15-18-46-19-21-52-22-20-46)47(26-32)16-6-9-30-27-48(44-43-30)17-14-28-7-4-3-5-8-28;2*3-2(4,5)1(6)7/h3-5,7-8,10-13,23-27H,6,9,14-22H2,1-2H3,(H2,39,41)(H,40,49)(H,42,50);2*(H,6,7).

What are the key properties of 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 934.90 g/mol, XLogP of 4.92, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1-[3-[1-(2-phenylethyl)triazol-4-yl]propyl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155558114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).