1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one

C27H33FN4O — CID 142789423

About 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one

1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one (PubChem CID 142789423) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one
• PubChem CID: 142789423
• Molecular Formula: C27H33FN4O
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.26
• IUPAC Name: 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one
• SMILES: CCCCCc1ccc(-c2nc3n(c2Nc2ccc(F)cc2)CCN(C(=O)C(C)C)C3)cc1
• InChI: InChI=1S/C27H33FN4O/c1-4-5-6-7-20-8-10-21(11-9-20)25-26(29-23-14-12-22(28)13-15-23)32-17-16-31(18-24(32)30-25)27(33)19(2)3/h8-15,19,29H,4-7,16-18H2,1-3H3
• InChIKey: UGHMIYWLNVFTBQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one (CID 142789423) is 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one.

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

The canonical SMILES for 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one is CCCCCc1ccc(-c2nc3n(c2Nc2ccc(F)cc2)CCN(C(=O)C(C)C)C3)cc1.

What is the InChIKey of 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one?

The InChIKey is UGHMIYWLNVFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-4-5-6-7-20-8-10-21(11-9-20)25-26(29-23-14-12-22(28)13-15-23)32-17-16-31(18-24(32)30-25)27(33)19(2)3/h8-15,19,29H,4-7,16-18H2,1-3H3.

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

1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one has a molecular weight of 448.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 142789423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).