4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C37H43F6N9O9 — CID 155548279

About 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155548279) has the molecular formula C37H43F6N9O9 and a molecular weight of 871.79 g/mol. Its IUPAC name is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155548279
• Molecular Formula: C37H43F6N9O9
• Molecular Weight: 871.79 g/mol
• Exact Mass: 871.31
• IUPAC Name: 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H41N9O5.2C2HF3O2/c1-39-20-24(17-27(39)31(43)35-9-6-10-42-11-13-47-14-12-42)37-33(45)29-18-25(21-41(29)3)38-32(44)28-16-23(19-40(28)2)36-30(34)22-7-5-8-26(15-22)46-4;2*3-2(4,5)1(6)7/h5,7-8,15-21H,6,9-14H2,1-4H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44);2*(H,6,7)
• InChIKey: YVROOJQDOBTYBU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 236.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.79
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155548279) is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is YVROOJQDOBTYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O5.2C2HF3O2/c1-39-20-24(17-27(39)31(43)35-9-6-10-42-11-13-47-14-12-42)37-33(45)29-18-25(21-41(29)3)38-32(44)28-16-23(19-40(28)2)36-30(34)22-7-5-8-26(15-22)46-4;2*3-2(4,5)1(6)7/h5,7-8,15-21H,6,9-14H2,1-4H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44);2*(H,6,7).

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

4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 871.79 g/mol, XLogP of 3.97, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155548279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).