4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

C24H24F4N4O4 — CID 68690961

About 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 68690961) has the molecular formula C24H24F4N4O4 and a molecular weight of 508.47 g/mol. Its IUPAC name is 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• PubChem CID: 68690961
• Molecular Formula: C24H24F4N4O4
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CC[NH+]2CCC[C@H]2C1
• InChI: InChI=1S/C22H23FN4O2.C2HF3O2/c23-19-6-5-15(11-17-13-24-21(28)20-4-2-8-27(17)20)12-18(19)22(29)26-10-9-25-7-1-3-16(25)14-26;3-2(4,5)1(6)7/h2,4-6,8,12-13,16H,1,3,7,9-11,14H2,(H,24,28);(H,6,7)/t16-;/m0./s1
• InChIKey: BEBMWIQKEVLEOC-NTISSMGPSA-N
• XLogP: 0.16
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The IUPAC name of 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 68690961) is 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CC[NH+]2CCC[C@H]2C1.

What is the InChIKey of 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The InChIKey is BEBMWIQKEVLEOC-NTISSMGPSA-N. The full InChI is InChI=1S/C22H23FN4O2.C2HF3O2/c23-19-6-5-15(11-17-13-24-21(28)20-4-2-8-27(17)20)12-18(19)22(29)26-10-9-25-7-1-3-16(25)14-26;3-2(4,5)1(6)7/h2,4-6,8,12-13,16H,1,3,7,9-11,14H2,(H,24,28);(H,6,7)/t16-;/m0./s1.

What are the key properties of 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 508.47 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 68690961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).