About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 171501381) has the molecular formula C21H13ClF4N4O3S2
and a molecular weight of 544.94 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide |
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| PubChem CID | 171501381 |
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| Molecular Formula | C21H13ClF4N4O3S2 |
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| Molecular Weight | 544.94 g/mol |
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| Exact Mass | 544.01 |
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| IUPAC Name | N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide |
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| SMILES | CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1csc(C(F)(F)F)n1 |
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| InChI | InChI=1S/C21H13ClF4N4O3S2/c1-35(32,33)18-16(3-2-6-27-18)30(19(31)15-10-34-20(29-15)21(24,25)26)9-11-4-5-12-8-13(23)17(22)28-14(12)7-11/h2-8,10H,9H2,1H3 |
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| InChIKey | GOFMUATYSAOFDD-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 93.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 544.94 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 171501381) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1csc(C(F)(F)F)n1.
What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GOFMUATYSAOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N4O3S2/c1-35(32,33)18-16(3-2-6-27-18)30(19(31)15-10-34-20(29-15)21(24,25)26)9-11-4-5-12-8-13(23)17(22)28-14(12)7-11/h2-8,10H,9H2,1H3.
What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 544.94 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171501381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).