1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone

C24H21F4N3O — CID 157091485

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

1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone (PubChem CID 157091485) has the molecular formula C24H21F4N3O and a molecular weight of 443.44 g/mol. Its IUPAC name is 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone
• PubChem CID: 157091485
• Molecular Formula: C24H21F4N3O
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.16
• IUPAC Name: 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone
• SMILES: C#Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4C[C@H]4F)c(C)c3)n2c1
• InChI: InChI=1S/C24H21F4N3O/c1-3-15-9-20(29-7-6-24(26,27)28)23-30-12-21(31(23)13-15)16-4-5-18(14(2)8-16)22(32)11-17-10-19(17)25/h1,4-5,8-9,12-13,17,19,29H,6-7,10-11H2,2H3/t17?,19-/m1/s1
• InChIKey: OJTCLJOKOHVEJR-WHCXFUJUSA-N
• XLogP: 5.59
• TPSA: 46.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone (CID 157091485) is 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone.

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

The canonical SMILES for 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone is C#Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4C[C@H]4F)c(C)c3)n2c1.

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

The InChIKey is OJTCLJOKOHVEJR-WHCXFUJUSA-N. The full InChI is InChI=1S/C24H21F4N3O/c1-3-15-9-20(29-7-6-24(26,27)28)23-30-12-21(31(23)13-15)16-4-5-18(14(2)8-16)22(32)11-17-10-19(17)25/h1,4-5,8-9,12-13,17,19,29H,6-7,10-11H2,2H3/t17?,19-/m1/s1.

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

1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone has a molecular weight of 443.44 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-[(2R)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 157091485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).