About N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide (PubChem CID 71699929) has the molecular formula C22H16FN9O
and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide |
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| PubChem CID | 71699929 |
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| Molecular Formula | C22H16FN9O |
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| Molecular Weight | 441.43 g/mol |
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| Exact Mass | 441.15 |
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| IUPAC Name | N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide |
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| SMILES | C/C(=N\NC(=O)c1cccnc1)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1 |
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| InChI | InChI=1S/C22H16FN9O/c1-13(28-30-22(33)15-5-2-6-24-10-15)19-11-26-20-21(27-19)32(31-29-20)12-16-8-14-4-3-7-25-18(14)9-17(16)23/h2-11H,12H2,1H3,(H,30,33)/b28-13+ |
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| InChIKey | PPTIQILOZJVIHT-XODNFHPESA-N |
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| XLogP | 2.51 |
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| TPSA | 123.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 441.43 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide (CID 71699929) is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide is C/C(=N\NC(=O)c1cccnc1)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1.
What is the InChIKey of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide?
The InChIKey is PPTIQILOZJVIHT-XODNFHPESA-N. The full InChI is InChI=1S/C22H16FN9O/c1-13(28-30-22(33)15-5-2-6-24-10-15)19-11-26-20-21(27-19)32(31-29-20)12-16-8-14-4-3-7-25-18(14)9-17(16)23/h2-11H,12H2,1H3,(H,30,33)/b28-13+.
What are the key properties of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide?
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 71699929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).