2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C61H56F8N6O5 — CID 162176214

About 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 162176214) has the molecular formula C61H56F8N6O5 and a molecular weight of 1105.14 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• PubChem CID: 162176214
• Molecular Formula: C61H56F8N6O5
• Molecular Weight: 1105.14 g/mol
• Exact Mass: 1104.42
• IUPAC Name: 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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(Oc4cc(F)ccc4C)cn23)cc1C.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
• InChI: InChI=1S/C36H35F4N3O2.C25H21F4N3O3/c1-5-24-8-7-9-25(6-2)30(24)19-33(44)29-13-11-26(16-23(29)4)32-20-42-35-31(41-15-14-36(38,39)40)18-28(21-43(32)35)45-34-17-27(37)12-10-22(34)3;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h7-13,16-18,20-21,41H,5-6,14-15,19H2,1-4H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)
• InChIKey: ZOKWWKXKPKNXCU-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.14
LogP ≤ 5	16.08
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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 162176214) is 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-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(Oc4cc(F)ccc4C)cn23)cc1C.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.

What is the InChIKey of 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The InChIKey is ZOKWWKXKPKNXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N3O2.C25H21F4N3O3/c1-5-24-8-7-9-25(6-2)30(24)19-33(44)29-13-11-26(16-23(29)4)32-20-42-35-31(41-15-14-36(38,39)40)18-28(21-43(32)35)45-34-17-27(37)12-10-22(34)3;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h7-13,16-18,20-21,41H,5-6,14-15,19H2,1-4H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34).

What are the key properties of 2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

2-(2,6-diethylphenyl)-1-[4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 1105.14 g/mol, XLogP of 16.08, 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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162176214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).