1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C20H16F3N3O7 — CID 90106380

IUPAC1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)O)o2)cc1
InChIInChI=1S/C18H15N3O5.C2HF3O2/c19-16(20)11-3-5-12(6-4-11)26-18(24)15-8-7-13(25-15)10-21-9-1-2-14(21)17(22)23;3-2(4,5)1(6)7/h1-9H,10H2,(H3,19,20)(H,22,23);(H,6,7)
InChIKeyDCKRELBBRZXHKS-UHFFFAOYSA-N
MW467.36 g/mol
LogP2.96
Rot. Bonds6

About 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90106380) has the molecular formula C20H16F3N3O7 and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID90106380
Molecular FormulaC20H16F3N3O7
Molecular Weight467.36 g/mol
Exact Mass467.09
IUPAC Name1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)O)o2)cc1
InChIInChI=1S/C18H15N3O5.C2HF3O2/c19-16(20)11-3-5-12(6-4-11)26-18(24)15-8-7-13(25-15)10-21-9-1-2-14(21)17(22)23;3-2(4,5)1(6)7/h1-9H,10H2,(H3,19,20)(H,22,23);(H,6,7)
InChIKeyDCKRELBBRZXHKS-UHFFFAOYSA-N
XLogP2.96
TPSA168.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90106380) is 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-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)o2)cc1.
What is the InChIKey of 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DCKRELBBRZXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5.C2HF3O2/c19-16(20)11-3-5-12(6-4-11)26-18(24)15-8-7-13(25-15)10-21-9-1-2-14(21)17(22)23;3-2(4,5)1(6)7/h1-9H,10H2,(H3,19,20)(H,22,23);(H,6,7).
What are the key properties of 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 467.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90106380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).