[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C26H22Cl2F4N7O6S+ — CID 87540357

IUPAC[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1ccc([N+]2(OC(=O)C(F)(F)F)CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nn1
InChIInChI=1S/C26H21Cl2F4N7O6S/c1-46(43,44)36-20-4-5-21(35-34-20)39(45-25(42)26(30,31)32)8-6-37(7-9-39)24(41)16-11-14(2-3-18(16)29)10-15-13-33-23(40)19-12-17(27)22(28)38(15)19/h2-5,11-13H,6-10H2,1H3,(H-,33,34,36,40)/p+1
InChIKeyYQKNZPSQEKXGIR-UHFFFAOYSA-O
MW707.47 g/mol
LogP3.31
Rot. Bonds7

About [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87540357) has the molecular formula C26H22Cl2F4N7O6S+ and a molecular weight of 707.47 g/mol. Its IUPAC name is [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87540357
Molecular FormulaC26H22Cl2F4N7O6S+
Molecular Weight707.47 g/mol
Exact Mass706.07
IUPAC Name[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1ccc([N+]2(OC(=O)C(F)(F)F)CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nn1
InChIInChI=1S/C26H21Cl2F4N7O6S/c1-46(43,44)36-20-4-5-21(35-34-20)39(45-25(42)26(30,31)32)8-6-37(7-9-39)24(41)16-11-14(2-3-18(16)29)10-15-13-33-23(40)19-12-17(27)22(28)38(15)19/h2-5,11-13H,6-10H2,1H3,(H-,33,34,36,40)/p+1
InChIKeyYQKNZPSQEKXGIR-UHFFFAOYSA-O
XLogP3.31
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87540357) is [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is CS(=O)(=O)Nc1ccc([N+]2(OC(=O)C(F)(F)F)CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nn1.
What is the InChIKey of [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is YQKNZPSQEKXGIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21Cl2F4N7O6S/c1-46(43,44)36-20-4-5-21(35-34-20)39(45-25(42)26(30,31)32)8-6-37(7-9-39)24(41)16-11-14(2-3-18(16)29)10-15-13-33-23(40)19-12-17(27)22(28)38(15)19/h2-5,11-13H,6-10H2,1H3,(H-,33,34,36,40)/p+1.
What are the key properties of [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 707.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87540357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).