About 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123732988) has the molecular formula C23H32F3N5O
and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine |
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| PubChem CID | 123732988 |
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| Molecular Formula | C23H32F3N5O |
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| Molecular Weight | 451.54 g/mol |
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| Exact Mass | 451.26 |
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| IUPAC Name | 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine |
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| SMILES | [H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C23H32F3N5O/c1-4-12(2)30-20(8-19(27)13-5-18(23(24,25)26)22(28)29-9-13)21-16-6-14(7-17(16)21)31-10-15(11-31)32-3/h5,9,12,14-17,21,27H,4,6-8,10-11H2,1-3H3,(H2,28,29)/b27-19-,30-20- |
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| InChIKey | LPYSIDUOXJNFRZ-HCVMMTDZSA-N |
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| XLogP | 4.04 |
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| TPSA | 87.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 451.54 |
| LogP ≤ 5 | 4.04 |
| 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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Analyze 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (CID 123732988) is 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is [H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LPYSIDUOXJNFRZ-HCVMMTDZSA-N. The full InChI is InChI=1S/C23H32F3N5O/c1-4-12(2)30-20(8-19(27)13-5-18(23(24,25)26)22(28)29-9-13)21-16-6-14(7-17(16)21)31-10-15(11-31)32-3/h5,9,12,14-17,21,27H,4,6-8,10-11H2,1-3H3,(H2,28,29)/b27-19-,30-20-.
What are the key properties of 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 451.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-butan-2-ylimino-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123732988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).