About 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (PubChem CID 18727615) has the molecular formula C24H17Cl2F4N5O3
and a molecular weight of 570.33 g/mol. Its IUPAC name is 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.
Molecular Properties
| Compound Name | 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide |
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| PubChem CID | 18727615 |
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| Molecular Formula | C24H17Cl2F4N5O3 |
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| Molecular Weight | 570.33 g/mol |
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| Exact Mass | 569.06 |
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| IUPAC Name | 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1 |
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| InChI | InChI=1S/C24H17Cl2F4N5O3/c25-13-3-5-19(32-11-13)33-23(37)16-9-14(26)10-18(38-24(28,29)30)20(16)34-22(36)15-4-2-12(8-17(15)27)21(31)35-6-1-7-35/h2-5,8-11,31H,1,6-7H2,(H,34,36)(H,32,33,37)/b31-21- |
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| InChIKey | GKZJFDXLLNRTEJ-YQYKVWLJSA-N |
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| XLogP | 5.96 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.33 |
| LogP ≤ 5 | 5.96 |
| 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-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (CID 18727615) is 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)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-(trifluoromethoxy)benzamide?
The InChIKey is GKZJFDXLLNRTEJ-YQYKVWLJSA-N. The full InChI is InChI=1S/C24H17Cl2F4N5O3/c25-13-3-5-19(32-11-13)33-23(37)16-9-14(26)10-18(38-24(28,29)30)20(16)34-22(36)15-4-2-12(8-17(15)27)21(31)35-6-1-7-35/h2-5,8-11,31H,1,6-7H2,(H,34,36)(H,32,33,37)/b31-21-.
What are the key properties of 2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide has a molecular weight of 570.33 g/mol, XLogP of 5.96, 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).