1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate

C24H20F4N8O5 — CID 11497894

IUPAC1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate
SMILESNn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H19FN8O3.C2HF3O2/c23-16-13-26-20(30-10-11-31(24)27-30)18-17(16)15(12-25-18)19(32)22(34)29-8-6-28(7-9-29)21(33)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);(H,6,7)
InChIKeyMWLZOVHIOAEKKX-UHFFFAOYSA-N
MW576.47 g/mol
LogP-0.65
Rot. Bonds4

About 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate

1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate (PubChem CID 11497894) has the molecular formula C24H20F4N8O5 and a molecular weight of 576.47 g/mol. Its IUPAC name is 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate
PubChem CID11497894
Molecular FormulaC24H20F4N8O5
Molecular Weight576.47 g/mol
Exact Mass576.15
IUPAC Name1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate
SMILESNn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H19FN8O3.C2HF3O2/c23-16-13-26-20(30-10-11-31(24)27-30)18-17(16)15(12-25-18)19(32)22(34)29-8-6-28(7-9-29)21(33)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);(H,6,7)
InChIKeyMWLZOVHIOAEKKX-UHFFFAOYSA-N
XLogP-0.65
TPSA174.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.47
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate?
The IUPAC name of 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate (CID 11497894) is 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate is Nn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate?
The InChIKey is MWLZOVHIOAEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3.C2HF3O2/c23-16-13-26-20(30-10-11-31(24)27-30)18-17(16)15(12-25-18)19(32)22(34)29-8-6-28(7-9-29)21(33)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);(H,6,7).
What are the key properties of 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate?
1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate has a molecular weight of 576.47 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 11497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).