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

C28H30Cl2F4N4O4 — CID 87540974

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

4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87540974) has the molecular formula C28H30Cl2F4N4O4 and a molecular weight of 633.47 g/mol. Its IUPAC name is 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• PubChem CID: 87540974
• Molecular Formula: C28H30Cl2F4N4O4
• Molecular Weight: 633.47 g/mol
• Exact Mass: 632.16
• IUPAC Name: 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-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)N1CCC([NH+]2CCCCCC2)CC1
• InChI: InChI=1S/C26H29Cl2FN4O2.C2HF3O2/c27-21-15-23-25(34)30-16-19(33(23)24(21)28)13-17-5-6-22(29)20(14-17)26(35)32-11-7-18(8-12-32)31-9-3-1-2-4-10-31;3-2(4,5)1(6)7/h5-6,14-16,18H,1-4,7-13H2,(H,30,34);(H,6,7)
• InChIKey: NXRHQLRWGIBVDV-UHFFFAOYSA-N
• XLogP: 3.03
• 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	633.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87540974) is 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

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

The canonical SMILES for 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-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)N1CCC([NH+]2CCCCCC2)CC1.

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

The InChIKey is NXRHQLRWGIBVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O2.C2HF3O2/c27-21-15-23-25(34)30-16-19(33(23)24(21)28)13-17-5-6-22(29)20(14-17)26(35)32-11-7-18(8-12-32)31-9-3-1-2-4-10-31;3-2(4,5)1(6)7/h5-6,14-16,18H,1-4,7-13H2,(H,30,34);(H,6,7).

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

4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 633.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87540974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).