ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C26H22F5N3O5 — CID 121301892

About ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 121301892) has the molecular formula C26H22F5N3O5 and a molecular weight of 551.47 g/mol. Its IUPAC name is ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 121301892
• Molecular Formula: C26H22F5N3O5
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.15
• IUPAC Name: ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1cncc(-c2c(C)nc3c(OCc4c(F)cccc4F)cc(C)cn23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21F2N3O3.C2HF3O2/c1-4-31-24(30)17-9-16(10-27-11-17)22-15(3)28-23-21(8-14(2)12-29(22)23)32-13-18-19(25)6-5-7-20(18)26;3-2(4,5)1(6)7/h5-12H,4,13H2,1-3H3;(H,6,7)
• InChIKey: XRBDRWVYOHWCPI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 121301892) is ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cncc(-c2c(C)nc3c(OCc4c(F)cccc4F)cc(C)cn23)c1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is XRBDRWVYOHWCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3.C2HF3O2/c1-4-31-24(30)17-9-16(10-27-11-17)22-15(3)28-23-21(8-14(2)12-29(22)23)32-13-18-19(25)6-5-7-20(18)26;3-2(4,5)1(6)7/h5-12H,4,13H2,1-3H3;(H,6,7).

What are the key properties of ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 551.47 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121301892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).