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 chloride

C22H20ClFN8O3 — CID 21088980

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 chloride
SMILESNn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[Cl-]
InChIInChI=1S/C22H19FN8O3.ClH/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;/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);1H
InChIKeyXTHUPRJHEOIZLO-UHFFFAOYSA-N
MW498.91 g/mol
LogP-2.94
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 chloride

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 chloride (PubChem CID 21088980) has the molecular formula C22H20ClFN8O3 and a molecular weight of 498.91 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 chloride.

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 chloride
PubChem CID21088980
Molecular FormulaC22H20ClFN8O3
Molecular Weight498.91 g/mol
Exact Mass498.13
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 chloride
SMILESNn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[Cl-]
InChIInChI=1S/C22H19FN8O3.ClH/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;/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);1H
InChIKeyXTHUPRJHEOIZLO-UHFFFAOYSA-N
XLogP-2.94
TPSA134.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 chloride?
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 chloride (CID 21088980) 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 chloride.
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 chloride?
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 chloride is Nn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[Cl-].
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 chloride?
The InChIKey is XTHUPRJHEOIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3.ClH/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;/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);1H.
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 chloride?
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 chloride has a molecular weight of 498.91 g/mol, XLogP of -2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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 chloride is sourced from PubChem (CID 21088980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).