About [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone
[4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 46884216) has the molecular formula C29H28FN7O
and a molecular weight of 509.59 g/mol. Its IUPAC name is [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone.
Molecular Properties
| Compound Name | [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone |
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| PubChem CID | 46884216 |
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| Molecular Formula | C29H28FN7O |
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| Molecular Weight | 509.59 g/mol |
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| Exact Mass | 509.23 |
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| IUPAC Name | [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone |
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| SMILES | O=C(c1cccnc1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1 |
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| InChI | InChI=1S/C29H28FN7O/c30-23-8-3-6-21(18-23)26-27-25(19-24-9-1-2-13-37(24)27)28(34-33-26)32-11-5-12-35-14-16-36(17-15-35)29(38)22-7-4-10-31-20-22/h1-4,6-10,13,18-20H,5,11-12,14-17H2,(H,32,34) |
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| InChIKey | YQIPFEIQIMLPOP-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 78.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.59 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 46884216) is [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1.
What is the InChIKey of [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is YQIPFEIQIMLPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c30-23-8-3-6-21(18-23)26-27-25(19-24-9-1-2-13-37(24)27)28(34-33-26)32-11-5-12-35-14-16-36(17-15-35)29(38)22-7-4-10-31-20-22/h1-4,6-10,13,18-20H,5,11-12,14-17H2,(H,32,34).
What are the key properties of [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 509.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 46884216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).