About 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156601134) has the molecular formula C22H16ClF3N6O3
and a molecular weight of 504.86 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide |
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| PubChem CID | 156601134 |
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| Molecular Formula | C22H16ClF3N6O3 |
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| Molecular Weight | 504.86 g/mol |
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| Exact Mass | 504.09 |
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| IUPAC Name | 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide |
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| SMILES | CN(C)C(=O)c1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1Cl |
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| InChI | InChI=1S/C22H16ClF3N6O3/c1-31(2)21(35)17-15(23)8-11(9-28-17)30-20(34)14-10-29-32(18(14)22(24,25)26)16-5-3-4-13-12(16)6-7-27-19(13)33/h3-10,13H,1-2H3,(H,30,34) |
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| InChIKey | NMAKXUVRALPJNQ-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 109.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.86 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (CID 156601134) is 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is CN(C)C(=O)c1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is NMAKXUVRALPJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O3/c1-31(2)21(35)17-15(23)8-11(9-28-17)30-20(34)14-10-29-32(18(14)22(24,25)26)16-5-3-4-13-12(16)6-7-27-19(13)33/h3-10,13H,1-2H3,(H,30,34).
What are the key properties of 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 504.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156601134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).