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

C27H28Cl2F4N4O5 — CID 87540844

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

6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87540844) has the molecular formula C27H28Cl2F4N4O5 and a molecular weight of 635.44 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• PubChem CID: 87540844
• Molecular Formula: C27H28Cl2F4N4O5
• Molecular Weight: 635.44 g/mol
• Exact Mass: 634.14
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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)N1CCCC(C[NH+]2CCOCC2)C1
• InChI: InChI=1S/C25H27Cl2FN4O3.C2HF3O2/c26-20-12-22-24(33)29-13-18(32(22)23(20)27)10-16-3-4-21(28)19(11-16)25(34)31-5-1-2-17(15-31)14-30-6-8-35-9-7-30;3-2(4,5)1(6)7/h3-4,11-13,17H,1-2,5-10,14-15H2,(H,29,33);(H,6,7)
• InChIKey: BBBYEHGTTPCKOC-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.44
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87540844) is 6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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-[3-(morpholin-4-ium-4-ylmethyl)piperidine-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)N1CCCC(C[NH+]2CCOCC2)C1.

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

The InChIKey is BBBYEHGTTPCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O3.C2HF3O2/c26-20-12-22-24(33)29-13-18(32(22)23(20)27)10-16-3-4-21(28)19(11-16)25(34)31-5-1-2-17(15-31)14-30-6-8-35-9-7-30;3-2(4,5)1(6)7/h3-4,11-13,17H,1-2,5-10,14-15H2,(H,29,33);(H,6,7).

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

6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 635.44 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[4-fluoro-3-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87540844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).