About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 57377794) has the molecular formula C26H28FN7O3
and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
Molecular Properties
| Compound Name | 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione |
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| PubChem CID | 57377794 |
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| Molecular Formula | C26H28FN7O3 |
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| Molecular Weight | 505.55 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione |
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| SMILES | O=C(C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12 |
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| InChI | InChI=1S/C26H28FN7O3/c27-19-14-29-23(34-2-1-30-31-34)21-20(19)18(13-28-21)22(35)24(36)32-3-5-33(6-4-32)25(37)26-10-15-7-16(11-26)9-17(8-15)12-26/h1-2,13-17,28H,3-12H2 |
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| InChIKey | DWJCJCPSMUYYBG-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 117.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 505.55 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 57377794) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is DWJCJCPSMUYYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c27-19-14-29-23(34-2-1-30-31-34)21-20(19)18(13-28-21)22(35)24(36)32-3-5-33(6-4-32)25(37)26-10-15-7-16(11-26)9-17(8-15)12-26/h1-2,13-17,28H,3-12H2.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 505.55 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 57377794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).