methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate

C27H25FN4O2 — CID 58259698

IUPACmethyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc2n1CCC/C2=C\c1ccc(-n2cnc(C)c2)c(C)c1
InChIInChI=1S/C27H25FN4O2/c1-17-13-19(6-11-23(17)31-15-18(2)29-16-31)14-21-5-4-12-32-25(27(33)34-3)24(30-26(21)32)20-7-9-22(28)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3/b21-14+
InChIKeyLLWIQJXOWAEJLJ-KGENOOAVSA-N
MW456.52 g/mol
LogP5.61
Rot. Bonds4

About methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate

methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 58259698) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID58259698
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Namemethyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc2n1CCC/C2=C\c1ccc(-n2cnc(C)c2)c(C)c1
InChIInChI=1S/C27H25FN4O2/c1-17-13-19(6-11-23(17)31-15-18(2)29-16-31)14-21-5-4-12-32-25(27(33)34-3)24(30-26(21)32)20-7-9-22(28)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3/b21-14+
InChIKeyLLWIQJXOWAEJLJ-KGENOOAVSA-N
XLogP5.61
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate (CID 58259698) is methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc2n1CCC/C2=C\c1ccc(-n2cnc(C)c2)c(C)c1.
What is the InChIKey of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is LLWIQJXOWAEJLJ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-17-13-19(6-11-23(17)31-15-18(2)29-16-31)14-21-5-4-12-32-25(27(33)34-3)24(30-26(21)32)20-7-9-22(28)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3/b21-14+.
What are the key properties of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate?
methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 58259698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).