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

C27H19Cl2F7N5O4+ — CID 87541123

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

[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87541123) has the molecular formula C27H19Cl2F7N5O4+ and a molecular weight of 681.37 g/mol. Its IUPAC name is [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87541123
• Molecular Formula: C27H19Cl2F7N5O4+
• Molecular Weight: 681.37 g/mol
• Exact Mass: 680.07
• IUPAC Name: [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccc(C(F)(F)F)c[n+]2OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C27H18Cl2F7N5O4/c28-18-11-20-23(42)37-12-16(41(20)22(18)29)9-14-1-3-19(30)17(10-14)24(43)39-7-5-38(6-8-39)21-4-2-15(26(31,32)33)13-40(21)45-25(44)27(34,35)36/h1-4,10-13H,5-9H2/p+1
• InChIKey: CCIVBEINTSCBPR-UHFFFAOYSA-O
• XLogP: 4.45
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.37
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87541123) is [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccc(C(F)(F)F)c[n+]2OC(=O)C(F)(F)F)CC1.

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

The InChIKey is CCIVBEINTSCBPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18Cl2F7N5O4/c28-18-11-20-23(42)37-12-16(41(20)22(18)29)9-14-1-3-19(30)17(10-14)24(43)39-7-5-38(6-8-39)21-4-2-15(26(31,32)33)13-40(21)45-25(44)27(34,35)36/h1-4,10-13H,5-9H2/p+1.

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

[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 681.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87541123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).