[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C27H27Cl2F4N4O4+ — CID 87540797

About [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87540797) has the molecular formula C27H27Cl2F4N4O4+ and a molecular weight of 618.44 g/mol. Its IUPAC name is [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87540797
• Molecular Formula: C27H27Cl2F4N4O4+
• Molecular Weight: 618.44 g/mol
• Exact Mass: 617.13
• IUPAC Name: [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CC[N+](OC(=O)C(F)(F)F)(C2CCCCC2)CC1
• InChI: InChI=1S/C27H26Cl2F4N4O4/c28-20-14-22-24(38)34-15-17(36(22)23(20)29)12-16-6-7-21(30)19(13-16)25(39)35-8-10-37(11-9-35,18-4-2-1-3-5-18)41-26(40)27(31,32)33/h6-7,13-15,18H,1-5,8-12H2/p+1
• InChIKey: NXRJRAMXIMZWQO-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.44
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87540797) is [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CC[N+](OC(=O)C(F)(F)F)(C2CCCCC2)CC1.

What is the InChIKey of [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is NXRJRAMXIMZWQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26Cl2F4N4O4/c28-20-14-22-24(38)34-15-17(36(22)23(20)29)12-16-6-7-21(30)19(13-16)25(39)35-8-10-37(11-9-35,18-4-2-1-3-5-18)41-26(40)27(31,32)33/h6-7,13-15,18H,1-5,8-12H2/p+1.

What are the key properties of [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 618.44 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).