About 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (PubChem CID 18727640) has the molecular formula C23H18Cl2FN5O3
and a molecular weight of 502.33 g/mol. Its IUPAC name is 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
Molecular Properties
| Compound Name | 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide |
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| PubChem CID | 18727640 |
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| Molecular Formula | C23H18Cl2FN5O3 |
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| Molecular Weight | 502.33 g/mol |
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| Exact Mass | 501.08 |
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| IUPAC Name | 2-[[4-(aziridine-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)N1CC1 |
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| InChI | InChI=1S/C23H18Cl2FN5O3/c1-34-18-10-14(25)9-16(23(33)29-19-5-3-13(24)11-28-19)20(18)30-22(32)15-4-2-12(8-17(15)26)21(27)31-6-7-31/h2-5,8-11,27H,6-7H2,1H3,(H,30,32)(H,28,29,33)/b27-21- |
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| InChIKey | TUSVRPSRUHGQGP-MEFGMAGPSA-N |
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| XLogP | 4.68 |
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| TPSA | 107.18 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.33 |
| LogP ≤ 5 | 4.68 |
| 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (CID 18727640) is 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The canonical SMILES for 2-[[4-(aziridine-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)N1CC1.
What is the InChIKey of 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The InChIKey is TUSVRPSRUHGQGP-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O3/c1-34-18-10-14(25)9-16(23(33)29-19-5-3-13(24)11-28-19)20(18)30-22(32)15-4-2-12(8-17(15)26)21(27)31-6-7-31/h2-5,8-11,27H,6-7H2,1H3,(H,30,32)(H,28,29,33)/b27-21-.
What are the key properties of 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 502.33 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is sourced from PubChem (CID 18727640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).