About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide (PubChem CID 18728116) has the molecular formula C24H23ClFN5O3
and a molecular weight of 483.93 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide.
Molecular Properties
| Compound Name | N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide |
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| PubChem CID | 18728116 |
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| Molecular Formula | C24H23ClFN5O3 |
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| Molecular Weight | 483.93 g/mol |
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| Exact Mass | 483.15 |
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| IUPAC Name | N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C |
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| InChI | InChI=1S/C24H23ClFN5O3/c1-13-9-17(24(33)29-20-8-6-15(25)12-28-20)21(19(10-13)34-4)30-23(32)16-7-5-14(11-18(16)26)22(27)31(2)3/h5-12,27H,1-4H3,(H,30,32)(H,28,29,33)/b27-22- |
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| InChIKey | VXCXLSAWAXMSRB-QYQHSDTDSA-N |
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| XLogP | 4.58 |
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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 | 34 |
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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 | 483.93 |
| LogP ≤ 5 | 4.58 |
| 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 N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide (CID 18728116) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide?
The InChIKey is VXCXLSAWAXMSRB-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-13-9-17(24(33)29-20-8-6-15(25)12-28-20)21(19(10-13)34-4)30-23(32)16-7-5-14(11-18(16)26)22(27)31(2)3/h5-12,27H,1-4H3,(H,30,32)(H,28,29,33)/b27-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide has a molecular weight of 483.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxy-5-methylbenzamide is sourced from PubChem (CID 18728116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).