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

C27H25FN4O3 — CID 24852456

IUPACmethyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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(OC)c1
InChIInChI=1S/C27H25FN4O3/c1-17-15-31(16-29-17)22-11-6-18(14-23(22)34-2)13-20-5-4-12-32-25(27(33)35-3)24(30-26(20)32)19-7-9-21(28)10-8-19/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+
InChIKeyLGEYAFRBGGABFB-DEDYPNTBSA-N
MW472.52 g/mol
LogP5.31
Rot. Bonds5

About methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 24852456) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID24852456
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Namemethyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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(OC)c1
InChIInChI=1S/C27H25FN4O3/c1-17-15-31(16-29-17)22-11-6-18(14-23(22)34-2)13-20-5-4-12-32-25(27(33)35-3)24(30-26(20)32)19-7-9-21(28)10-8-19/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+
InChIKeyLGEYAFRBGGABFB-DEDYPNTBSA-N
XLogP5.31
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate (CID 24852456) is methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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-methoxy-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-methoxy-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(OC)c1.
What is the InChIKey of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is LGEYAFRBGGABFB-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-15-31(16-29-17)22-11-6-18(14-23(22)34-2)13-20-5-4-12-32-25(27(33)35-3)24(30-26(20)32)19-7-9-21(28)10-8-19/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+.
What are the key properties of methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 24852456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).