methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate

C27H22FN3O6 — CID 17255924

IUPACmethyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O
InChIInChI=1S/C27H22FN3O6/c1-16-23(27(35)36-2)24(32)22(31(16)19-10-8-17(28)9-11-19)14-20-12-13-21(37-20)15-29-25(33)26(34)30-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)/b22-14+
InChIKeyPFWATWKLCVIJFA-HYARGMPZSA-N
MW503.49 g/mol
LogP3.55
Rot. Bonds6

About methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate

methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 17255924) has the molecular formula C27H22FN3O6 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate
PubChem CID17255924
Molecular FormulaC27H22FN3O6
Molecular Weight503.49 g/mol
Exact Mass503.15
IUPAC Namemethyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O
InChIInChI=1S/C27H22FN3O6/c1-16-23(27(35)36-2)24(32)22(31(16)19-10-8-17(28)9-11-19)14-20-12-13-21(37-20)15-29-25(33)26(34)30-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)/b22-14+
InChIKeyPFWATWKLCVIJFA-HYARGMPZSA-N
XLogP3.55
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate (CID 17255924) is methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O.
What is the InChIKey of methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
The InChIKey is PFWATWKLCVIJFA-HYARGMPZSA-N. The full InChI is InChI=1S/C27H22FN3O6/c1-16-23(27(35)36-2)24(32)22(31(16)19-10-8-17(28)9-11-19)14-20-12-13-21(37-20)15-29-25(33)26(34)30-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)/b22-14+.
What are the key properties of methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate?
methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 503.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 17255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).