About 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine
3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine (PubChem CID 123608208) has the molecular formula C23H31F2N5O2
and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine.
Molecular Properties
| Compound Name | 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine |
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| PubChem CID | 123608208 |
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| Molecular Formula | C23H31F2N5O2 |
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| Molecular Weight | 447.53 g/mol |
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| Exact Mass | 447.24 |
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| IUPAC Name | 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine |
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| SMILES | [H]/N=C(/C/C(=N/C(C)C)C1C2CC(N3CC4CC3CO4)CC21)c1cnc(N)c(OC(F)F)c1 |
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| InChI | InChI=1S/C23H31F2N5O2/c1-11(2)29-19(7-18(26)12-3-20(32-23(24)25)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-31-15/h3,8,11,13-17,21,23,26H,4-7,9-10H2,1-2H3,(H2,27,28)/b26-18-,29-19- |
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| InChIKey | IWERMVIMKPHFHZ-NLZOFWOISA-N |
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| XLogP | 3.37 |
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| TPSA | 96.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 447.53 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine (CID 123608208) is 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine is [H]/N=C(/C/C(=N/C(C)C)C1C2CC(N3CC4CC3CO4)CC21)c1cnc(N)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine?
The InChIKey is IWERMVIMKPHFHZ-NLZOFWOISA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-11(2)29-19(7-18(26)12-3-20(32-23(24)25)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-31-15/h3,8,11,13-17,21,23,26H,4-7,9-10H2,1-2H3,(H2,27,28)/b26-18-,29-19-.
What are the key properties of 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine?
3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]pyridin-2-amine is sourced from PubChem (CID 123608208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).