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

C27H25FN4O3 — CID 24852455

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

methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 24852455) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate
• PubChem CID: 24852455
• Molecular Formula: C27H25FN4O3
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.19
• IUPAC Name: methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc2n(c1-c1ccc(F)cc1)CCC/C2=C\c1ccc(-n2cnc(C)c2)c(OC)c1
• InChI: 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(19-7-9-21(28)10-8-19)24(27(33)35-3)30-26(20)32/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+
• InChIKey: QUERFFVRBBDHPQ-DEDYPNTBSA-N
• XLogP: 5.31
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate (CID 24852455) is methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate.

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

The canonical SMILES for methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate is COC(=O)c1nc2n(c1-c1ccc(F)cc1)CCC/C2=C\c1ccc(-n2cnc(C)c2)c(OC)c1.

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

The InChIKey is QUERFFVRBBDHPQ-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(19-7-9-21(28)10-8-19)24(27(33)35-3)30-26(20)32/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+.

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

methyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-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)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 24852455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).