About 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline (PubChem CID 171092715) has the molecular formula C25H33FN6
and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.
Molecular Properties
| Compound Name | 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline |
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| PubChem CID | 171092715 |
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| Molecular Formula | C25H33FN6 |
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| Molecular Weight | 436.58 g/mol |
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| Exact Mass | 436.28 |
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| IUPAC Name | 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline |
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| SMILES | [H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1 |
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| InChI | InChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+ |
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| InChIKey | CCTUKKGBFUPQPR-MZJWZYIUSA-N |
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| XLogP | 3.53 |
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| TPSA | 58.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.58 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The IUPAC name of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline (CID 171092715) is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.
What is the SMILES notation for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The canonical SMILES for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1.
What is the InChIKey of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The InChIKey is CCTUKKGBFUPQPR-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+.
What are the key properties of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline has a molecular weight of 436.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 171092715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).