1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone

C24H14F5N3O — CID 164593827

About 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone

1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone (PubChem CID 164593827) has the molecular formula C24H14F5N3O and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone
• PubChem CID: 164593827
• Molecular Formula: C24H14F5N3O
• Molecular Weight: 455.39 g/mol
• Exact Mass: 455.11
• IUPAC Name: 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone
• SMILES: C#Cc1cc(Nc2ccc(F)c(-c3ccc4c(C(C)=O)ncn4c3)c2F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H14F5N3O/c1-3-14-8-16(24(27,28)29)10-17(9-14)31-19-6-5-18(25)21(22(19)26)15-4-7-20-23(13(2)33)30-12-32(20)11-15/h1,4-12,31H,2H3
• InChIKey: KUMUHYQKLYCTKS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 46.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	6.23
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-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone?

The IUPAC name of 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone (CID 164593827) is 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone is C#Cc1cc(Nc2ccc(F)c(-c3ccc4c(C(C)=O)ncn4c3)c2F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone?

The InChIKey is KUMUHYQKLYCTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N3O/c1-3-14-8-16(24(27,28)29)10-17(9-14)31-19-6-5-18(25)21(22(19)26)15-4-7-20-23(13(2)33)30-12-32(20)11-15/h1,4-12,31H,2H3.

What are the key properties of 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone?

1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone has a molecular weight of 455.39 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone is sourced from PubChem (CID 164593827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).