2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone

C25H28F3N3O2 — CID 159706472

About 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone

2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone (PubChem CID 159706472) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 159706472
• Molecular Formula: C25H28F3N3O2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C25H28F3N3O2/c1-16-11-19(6-7-20(16)23(33)13-17-4-5-17)22-14-30-24-21(29-9-8-25(26,27)28)12-18(3-2-10-32)15-31(22)24/h6-7,11-12,14-15,17,29,32H,2-5,8-10,13H2,1H3
• InChIKey: HXRKKDKFJDMRPU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 66.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone (CID 159706472) is 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is HXRKKDKFJDMRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-16-11-19(6-7-20(16)23(33)13-17-4-5-17)22-14-30-24-21(29-9-8-25(26,27)28)12-18(3-2-10-32)15-31(22)24/h6-7,11-12,14-15,17,29,32H,2-5,8-10,13H2,1H3.

What are the key properties of 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone?

2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 459.51 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159706472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).