About [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium
[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium (PubChem CID 163440214) has the molecular formula C21H31F2IN5O2+
and a molecular weight of 550.41 g/mol. Its IUPAC name is [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium.
Molecular Properties
| Compound Name | [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium |
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| PubChem CID | 163440214 |
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| Molecular Formula | C21H31F2IN5O2+ |
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| Molecular Weight | 550.41 g/mol |
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| Exact Mass | 550.15 |
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| IUPAC Name | [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium |
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| SMILES | [H]/N=C(/C=C([NH2+]I(C)C)C1C2CC(N3CCOCC3)CC21)c1cnc(N)c(OC(F)F)c1 |
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| InChI | InChI=1S/C21H30F2IN5O2/c1-24(2)28-17(10-16(25)12-7-18(31-21(22)23)20(26)27-11-12)19-14-8-13(9-15(14)19)29-3-5-30-6-4-29/h7,10-11,13-15,19,21,25,28H,3-6,8-9H2,1-2H3,(H2,26,27)/p+1/b17-10?,25-16- |
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| InChIKey | AXWSLDFATBQBLI-WHMOEAFYSA-O |
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| XLogP | 2.12 |
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| TPSA | 101.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.41 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Analyze [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium?
The IUPAC name of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium (CID 163440214) is [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium.
What is the SMILES notation for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium?
The canonical SMILES for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium is [H]/N=C(/C=C([NH2+]I(C)C)C1C2CC(N3CCOCC3)CC21)c1cnc(N)c(OC(F)F)c1.
What is the InChIKey of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium?
The InChIKey is AXWSLDFATBQBLI-WHMOEAFYSA-O. The full InChI is InChI=1S/C21H30F2IN5O2/c1-24(2)28-17(10-16(25)12-7-18(31-21(22)23)20(26)27-11-12)19-14-8-13(9-15(14)19)29-3-5-30-6-4-29/h7,10-11,13-15,19,21,25,28H,3-6,8-9H2,1-2H3,(H2,26,27)/p+1/b17-10?,25-16-.
What are the key properties of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium?
[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium has a molecular weight of 550.41 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium is sourced from PubChem (CID 163440214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).