3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid

C25H17F3N2O3 — CID 122526199

About 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid

3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid (PubChem CID 122526199) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
• PubChem CID: 122526199
• Molecular Formula: C25H17F3N2O3
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.12
• IUPAC Name: 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
• SMILES: O=C(O)c1cccc(COCc2nc3ccccn3c2C#Cc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H17F3N2O3/c26-25(27,28)20-8-4-5-17(14-20)10-11-22-21(29-23-9-1-2-12-30(22)23)16-33-15-18-6-3-7-19(13-18)24(31)32/h1-9,12-14H,15-16H2,(H,31,32)
• InChIKey: BVPWXRAZLBFWSO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid?

The IUPAC name of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid (CID 122526199) is 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid.

What is the SMILES notation for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid?

The canonical SMILES for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid is O=C(O)c1cccc(COCc2nc3ccccn3c2C#Cc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid?

The InChIKey is BVPWXRAZLBFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c26-25(27,28)20-8-4-5-17(14-20)10-11-22-21(29-23-9-1-2-12-30(22)23)16-33-15-18-6-3-7-19(13-18)24(31)32/h1-9,12-14H,15-16H2,(H,31,32).

What are the key properties of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid?

3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid has a molecular weight of 450.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 122526199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).