6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

C27H21Cl2F5N4O4 — CID 87540894

About 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87540894) has the molecular formula C27H21Cl2F5N4O4 and a molecular weight of 631.39 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• PubChem CID: 87540894
• Molecular Formula: C27H21Cl2F5N4O4
• Molecular Weight: 631.39 g/mol
• Exact Mass: 630.09
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]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)c3cc(Cl)c(Cl)n23)ccc1F)N1CC[NH+](c2ccccc2F)CC1
• InChI: InChI=1S/C25H20Cl2F2N4O2.C2HF3O2/c26-18-13-22-24(34)30-14-16(33(22)23(18)27)11-15-5-6-19(28)17(12-15)25(35)32-9-7-31(8-10-32)21-4-2-1-3-20(21)29;3-2(4,5)1(6)7/h1-6,12-14H,7-11H2,(H,30,34);(H,6,7)
• InChIKey: SYQZLSBUCQPQDB-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.39
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87540894) is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]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)c3cc(Cl)c(Cl)n23)ccc1F)N1CC[NH+](c2ccccc2F)CC1.

What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The InChIKey is SYQZLSBUCQPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N4O2.C2HF3O2/c26-18-13-22-24(34)30-14-16(33(22)23(18)27)11-15-5-6-19(28)17(12-15)25(35)32-9-7-31(8-10-32)21-4-2-1-3-20(21)29;3-2(4,5)1(6)7/h1-6,12-14H,7-11H2,(H,30,34);(H,6,7).

What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 631.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87540894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).