1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one

C28H26ClFN4O — CID 123861705

About 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one

1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 123861705) has the molecular formula C28H26ClFN4O and a molecular weight of 488.99 g/mol. Its IUPAC name is 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one
• PubChem CID: 123861705
• Molecular Formula: C28H26ClFN4O
• Molecular Weight: 488.99 g/mol
• Exact Mass: 488.18
• IUPAC Name: 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H26ClFN4O/c1-19-2-4-20(5-3-19)6-15-26(35)33-16-17-34-25(18-33)32-27(21-7-11-23(30)12-8-21)28(34)31-24-13-9-22(29)10-14-24/h2-5,7-14,31H,6,15-18H2,1H3
• InChIKey: GMSBVMKDAUIKIL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.99
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one (CID 123861705) is 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one?

The canonical SMILES for 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one?

The InChIKey is GMSBVMKDAUIKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O/c1-19-2-4-20(5-3-19)6-15-26(35)33-16-17-34-25(18-33)32-27(21-7-11-23(30)12-8-21)28(34)31-24-13-9-22(29)10-14-24/h2-5,7-14,31H,6,15-18H2,1H3.

What are the key properties of 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one?

1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 488.99 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 123861705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).