About N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide
N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide (PubChem CID 71716711) has the molecular formula C24H22FN8O4+
and a molecular weight of 505.49 g/mol. Its IUPAC name is N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide |
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| PubChem CID | 71716711 |
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| Molecular Formula | C24H22FN8O4+ |
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| Molecular Weight | 505.49 g/mol |
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| Exact Mass | 505.17 |
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| IUPAC Name | N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide |
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| SMILES | CC(=O)Nn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 |
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| InChI | InChI=1S/C24H21FN8O4/c1-15(34)28-33-12-11-32(29-33)22-20-19(18(25)14-27-22)17(13-26-20)21(35)24(37)31-9-7-30(8-10-31)23(36)16-5-3-2-4-6-16/h2-6,11-14H,7-10H2,1H3,(H-,26,27,28,29,34,35)/p+1 |
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| InChIKey | KCPZPYVPHBMGNQ-UHFFFAOYSA-O |
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| XLogP | 0.43 |
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| TPSA | 137.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.49 |
| LogP ≤ 5 | 0.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide?
The IUPAC name of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide (CID 71716711) is N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide.
What is the SMILES notation for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide?
The canonical SMILES for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide is CC(=O)Nn1cc[n+](-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide?
The InChIKey is KCPZPYVPHBMGNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21FN8O4/c1-15(34)28-33-12-11-32(29-33)22-20-19(18(25)14-27-22)17(13-26-20)21(35)24(37)31-9-7-30(8-10-31)23(36)16-5-3-2-4-6-16/h2-6,11-14H,7-10H2,1H3,(H-,26,27,28,29,34,35)/p+1.
What are the key properties of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide?
N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide has a molecular weight of 505.49 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-3-ium-1-yl]acetamide is sourced from PubChem (CID 71716711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).