1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C29H23F3N4O — CID 163627516

About 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 163627516) has the molecular formula C29H23F3N4O and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 163627516
• Molecular Formula: C29H23F3N4O
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC3=NCCC3)cccn12
• InChI: InChI=1S/C29H23F3N4O/c1-19-9-10-22(26(37)16-20-5-2-6-23(15-20)29(30,31)32)17-21(19)11-12-24-18-34-28-25(7-4-14-36(24)28)35-27-8-3-13-33-27/h2,4-7,9-10,14-15,17-18H,3,8,13,16H2,1H3,(H,33,35)
• InChIKey: CNPUBPCHJDISPQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 58.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 163627516) is 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC3=NCCC3)cccn12.

What is the InChIKey of 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is CNPUBPCHJDISPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O/c1-19-9-10-22(26(37)16-20-5-2-6-23(15-20)29(30,31)32)17-21(19)11-12-24-18-34-28-25(7-4-14-36(24)28)35-27-8-3-13-33-27/h2,4-7,9-10,14-15,17-18H,3,8,13,16H2,1H3,(H,33,35).

What are the key properties of 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 500.52 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163627516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).