Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate

C₃₄H₂₉F₃N₄O₆ — CID 159613114

About Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate

Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 159613114) has the molecular formula C₃₄H₂₉F₃N₄O₆ and a molecular weight of 646.62 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
• PubChem CID: 159613114
• Molecular Formula: C₃₄H₂₉F₃N₄O₆
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.20
• IUPAC Name: ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OC)cc2)nc2ccccn12.COc1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1
• InChI: InChI=1S/C17H13F3N2O3.C17H16N2O3/c1-24-12-7-5-11(6-8-12)14-15(16(23)25-10-17(18,19)20)22-9-3-2-4-13(22)21-14;1-3-22-17(20)16-15(12-7-9-13(21-2)10-8-12)18-14-6-4-5-11-19(14)16/h2-9H,10H2,1H3;4-11H,3H2,1-2H3
• InChIKey: MMYKVOBWGZKDNJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The IUPAC name of Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate (CID 159613114) is ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate.

What is the SMILES notation for Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The canonical SMILES for Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)nc2ccccn12.COc1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1.

What is the InChIKey of Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The InChIKey is MMYKVOBWGZKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3.C17H16N2O3/c1-24-12-7-5-11(6-8-12)14-15(16(23)25-10-17(18,19)20)22-9-3-2-4-13(22)21-14;1-3-22-17(20)16-15(12-7-9-13(21-2)10-8-12)18-14-6-4-5-11-19(14)16/h2-9H,10H2,1H3;4-11H,3H2,1-2H3.

What are the key properties of Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 646.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 159613114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159613114 — identifiers, structure, computed properties (public domain)

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