2-cyclobutyl-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

C55H50F8N6O5 — CID 159179480

About 2-cyclobutyl-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-cyclobutyl-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 159179480) has the molecular formula C55H50F8N6O5 and a molecular weight of 1027.03 g/mol. Its IUPAC name is 2-cyclobutyl-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-cyclobutyl-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: 159179480
• Molecular Formula: C55H50F8N6O5
• Molecular Weight: 1027.03 g/mol
• Exact Mass: 1026.37
• IUPAC Name: 2-cyclobutyl-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: Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CCC4)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
• InChI: InChI=1S/C30H29F4N3O2.C25H21F4N3O3/c1-18-6-8-22(31)14-28(18)39-23-15-25(35-11-10-30(32,33)34)29-36-16-26(37(29)17-23)21-7-9-24(19(2)12-21)27(38)13-20-4-3-5-20;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/h6-9,12,14-17,20,35H,3-5,10-11,13H2,1-2H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)
• InChIKey: KMRYOWHLQBPPHV-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.03
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-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-cyclobutyl-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 159179480) is 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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 Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CCC4)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.

What is the InChIKey of 2-cyclobutyl-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 KMRYOWHLQBPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O2.C25H21F4N3O3/c1-18-6-8-22(31)14-28(18)39-23-15-25(35-11-10-30(32,33)34)29-36-16-26(37(29)17-23)21-7-9-24(19(2)12-21)27(38)13-20-4-3-5-20;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/h6-9,12,14-17,20,35H,3-5,10-11,13H2,1-2H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34).

What are the key properties of 2-cyclobutyl-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-cyclobutyl-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 1027.03 g/mol, XLogP of 14.90, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyl-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 159179480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).