1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C20H15F4N3O6S — CID 90106657

About 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90106657) has the molecular formula C20H15F4N3O6S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 90106657
• Molecular Formula: C20H15F4N3O6S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.06
• IUPAC Name: 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)O)s2)c(F)c1
• InChI: InChI=1S/C18H14FN3O4S.C2HF3O2/c19-12-8-10(16(20)21)3-5-14(12)26-18(25)15-6-4-11(27-15)9-22-7-1-2-13(22)17(23)24;3-2(4,5)1(6)7/h1-8H,9H2,(H3,20,21)(H,23,24);(H,6,7)
• InChIKey: GCFIXQWWCLKDJE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 155.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90106657) is 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)O)s2)c(F)c1.

What is the InChIKey of 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GCFIXQWWCLKDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S.C2HF3O2/c19-12-8-10(16(20)21)3-5-14(12)26-18(25)15-6-4-11(27-15)9-22-7-1-2-13(22)17(23)24;3-2(4,5)1(6)7/h1-8H,9H2,(H3,20,21)(H,23,24);(H,6,7).

What are the key properties of 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 501.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90106657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).