2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C59H52F8N6O5 — CID 159479670

About 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 159479670) has the molecular formula C59H52F8N6O5 and a molecular weight of 1077.09 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• PubChem CID: 159479670
• Molecular Formula: C59H52F8N6O5
• Molecular Weight: 1077.09 g/mol
• Exact Mass: 1076.39
• IUPAC Name: 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• SMILES: CCc1cccc(CC)c1CC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)ccc1C(=O)O
• InChI: InChI=1S/C35H33F4N3O2.C24H19F4N3O3/c1-4-23-8-6-9-24(5-2)30(23)19-33(43)29-13-12-25(16-22(29)3)32-20-41-34-31(40-15-14-35(37,38)39)18-28(21-42(32)34)44-27-11-7-10-26(36)17-27;1-14-9-15(5-6-19(14)23(32)33)21-12-30-22-20(29-8-7-24(26,27)28)11-18(13-31(21)22)34-17-4-2-3-16(25)10-17/h6-13,16-18,20-21,40H,4-5,14-15,19H2,1-3H3;2-6,9-13,29H,7-8H2,1H3,(H,32,33)
• InChIKey: LWVMUWXXIKKUOM-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.09
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The IUPAC name of 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 159479670) is 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The canonical SMILES for 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is CCc1cccc(CC)c1CC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)ccc1C(=O)O.

What is the InChIKey of 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The InChIKey is LWVMUWXXIKKUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N3O2.C24H19F4N3O3/c1-4-23-8-6-9-24(5-2)30(23)19-33(43)29-13-12-25(16-22(29)3)32-20-41-34-31(40-15-14-35(37,38)39)18-28(21-42(32)34)44-27-11-7-10-26(36)17-27;1-14-9-15(5-6-19(14)23(32)33)21-12-30-22-20(29-8-7-24(26,27)28)11-18(13-31(21)22)34-17-4-2-3-16(25)10-17/h6-13,16-18,20-21,40H,4-5,14-15,19H2,1-3H3;2-6,9-13,29H,7-8H2,1H3,(H,32,33).

What are the key properties of 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 1077.09 g/mol, XLogP of 15.46, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethylphenyl)-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 159479670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).