About N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide
N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide (PubChem CID 56657990) has the molecular formula C28H20F2N6O
and a molecular weight of 494.51 g/mol. Its IUPAC name is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide.
Molecular Properties
| Compound Name | N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide |
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| PubChem CID | 56657990 |
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| Molecular Formula | C28H20F2N6O |
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| Molecular Weight | 494.51 g/mol |
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| Exact Mass | 494.17 |
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| IUPAC Name | N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide |
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| SMILES | N/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)cc3F)o2)c(F)c1)c1ccccn1 |
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| InChI | InChI=1S/C28H20F2N6O/c29-21-15-17(35-27(31)23-5-1-3-13-33-23)7-9-19(21)25-11-12-26(37-25)20-10-8-18(16-22(20)30)36-28(32)24-6-2-4-14-34-24/h1-16H,(H2,31,35)(H2,32,36) |
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| InChIKey | HDWBODFJDQJWPG-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 115.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.51 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide (CID 56657990) is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide is N/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)cc3F)o2)c(F)c1)c1ccccn1.
What is the InChIKey of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide?
The InChIKey is HDWBODFJDQJWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O/c29-21-15-17(35-27(31)23-5-1-3-13-33-23)7-9-19(21)25-11-12-26(37-25)20-10-8-18(16-22(20)30)36-28(32)24-6-2-4-14-34-24/h1-16H,(H2,31,35)(H2,32,36).
What are the key properties of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide?
N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide has a molecular weight of 494.51 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-fluorophenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).