[7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate

C28H26Cl2F4N7O5+ — CID 173103152

About [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate

[7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173103152) has the molecular formula C28H26Cl2F4N7O5+ and a molecular weight of 687.46 g/mol. Its IUPAC name is [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 173103152
• Molecular Formula: C28H26Cl2F4N7O5+
• Molecular Weight: 687.46 g/mol
• Exact Mass: 686.13
• IUPAC Name: [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(C1=[N+]2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2N(OC(=O)C(F)(F)F)N1)N1CCCCC1
• InChI: InChI=1S/C28H25Cl2F4N7O5/c29-18-12-20-24(42)35-13-16(40(20)22(18)30)10-15-4-5-19(31)17(11-15)25(43)38-8-9-39-21(14-38)41(46-27(45)28(32,33)34)36-23(39)26(44)37-6-2-1-3-7-37/h4-5,11-13,21H,1-3,6-10,14H2,(H,35,42)/p+1
• InChIKey: SBGBUUZITXFFDA-UHFFFAOYSA-O
• XLogP: 2.71
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate (CID 173103152) is [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate is O=C(C1=[N+]2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2N(OC(=O)C(F)(F)F)N1)N1CCCCC1.

What is the InChIKey of [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is SBGBUUZITXFFDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25Cl2F4N7O5/c29-18-12-20-24(42)35-13-16(40(20)22(18)30)10-15-4-5-19(31)17(11-15)25(43)38-8-9-39-21(14-38)41(46-27(45)28(32,33)34)36-23(39)26(44)37-6-2-1-3-7-37/h4-5,11-13,21H,1-3,6-10,14H2,(H,35,42)/p+1.

What are the key properties of [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?

[7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 687.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173103152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).