(3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one

C28H27FN4O2 — CID 67266495

About (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one

(3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one (PubChem CID 67266495) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one
• PubChem CID: 67266495
• Molecular Formula: C28H27FN4O2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.21
• IUPAC Name: (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one
• SMILES: Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C[C@H](O)c2ccccc2)C3)cc1
• InChI: InChI=1S/C28H27FN4O2/c1-19-7-13-23(14-8-19)30-28-27(21-9-11-22(29)12-10-21)31-25-18-32(15-16-33(25)28)26(35)17-24(34)20-5-3-2-4-6-20/h2-14,24,30,34H,15-18H2,1H3/t24-/m0/s1
• InChIKey: LWQPWQPRZFSJET-DEOSSOPVSA-N
• XLogP: 5.21
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one (CID 67266495) is (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one.

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

The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C[C@H](O)c2ccccc2)C3)cc1.

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

The InChIKey is LWQPWQPRZFSJET-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19-7-13-23(14-8-19)30-28-27(21-9-11-22(29)12-10-21)31-25-18-32(15-16-33(25)28)26(35)17-24(34)20-5-3-2-4-6-20/h2-14,24,30,34H,15-18H2,1H3/t24-/m0/s1.

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

(3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one has a molecular weight of 470.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 67266495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).