1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C25H23F6N5O6 — CID 10304224

About 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10304224) has the molecular formula C25H23F6N5O6 and a molecular weight of 603.48 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10304224
• Molecular Formula: C25H23F6N5O6
• Molecular Weight: 603.48 g/mol
• Exact Mass: 603.16
• IUPAC Name: 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Cc2cn(Cc3cccc(/C(N)=N/[H])c3)cc2C(=O)O)cc1
• InChI: InChI=1S/C21H21N5O2.2C2HF3O2/c22-19(23)15-6-4-13(5-7-15)8-17-11-26(12-18(17)21(27)28)10-14-2-1-3-16(9-14)20(24)25;2*3-2(4,5)1(6)7/h1-7,9,11-12H,8,10H2,(H3,22,23)(H3,24,25)(H,27,28);2*(H,6,7)
• InChIKey: HTJFGUXTPZCPAO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 216.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 10304224) is 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Cc2cn(Cc3cccc(/C(N)=N/[H])c3)cc2C(=O)O)cc1.

What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HTJFGUXTPZCPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.2C2HF3O2/c22-19(23)15-6-4-13(5-7-15)8-17-11-26(12-18(17)21(27)28)10-14-2-1-3-16(9-14)20(24)25;2*3-2(4,5)1(6)7/h1-7,9,11-12H,8,10H2,(H3,22,23)(H3,24,25)(H,27,28);2*(H,6,7).

What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10304224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).