About 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (PubChem CID 18727614) has the molecular formula C24H20Cl2FN5O3
and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
Molecular Properties
| Compound Name | 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide |
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| PubChem CID | 18727614 |
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| Molecular Formula | C24H20Cl2FN5O3 |
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| Molecular Weight | 516.36 g/mol |
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| Exact Mass | 515.09 |
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| IUPAC Name | 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1 |
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| InChI | InChI=1S/C24H20Cl2FN5O3/c1-35-19-11-15(26)10-17(24(34)30-20-6-4-14(25)12-29-20)21(19)31-23(33)16-5-3-13(9-18(16)27)22(28)32-7-2-8-32/h3-6,9-12,28H,2,7-8H2,1H3,(H,31,33)(H,29,30,34)/b28-22- |
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| InChIKey | MINBEDXWGUETFU-SLMZUGIISA-N |
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| XLogP | 5.07 |
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| TPSA | 107.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.36 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| 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 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (CID 18727614) is 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The canonical SMILES for 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The InChIKey is MINBEDXWGUETFU-SLMZUGIISA-N. The full InChI is InChI=1S/C24H20Cl2FN5O3/c1-35-19-11-15(26)10-17(24(34)30-20-6-4-14(25)12-29-20)21(19)31-23(33)16-5-3-13(9-18(16)27)22(28)32-7-2-8-32/h3-6,9-12,28H,2,7-8H2,1H3,(H,31,33)(H,29,30,34)/b28-22-.
What are the key properties of 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 516.36 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is sourced from PubChem (CID 18727614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).