About N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 130423243) has the molecular formula C22H17ClF3N7O
and a molecular weight of 487.87 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide |
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| PubChem CID | 130423243 |
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| Molecular Formula | C22H17ClF3N7O |
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| Molecular Weight | 487.87 g/mol |
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| Exact Mass | 487.11 |
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| IUPAC Name | N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide |
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| SMILES | Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cnc(Cl)c(C(F)(F)F)c4)cc3)cn2)cn1 |
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| InChI | InChI=1S/C22H17ClF3N7O/c1-33-12-17(11-30-33)32-21-28-8-15(9-29-21)14-4-2-13(3-5-14)6-19(34)31-16-7-18(22(24,25)26)20(23)27-10-16/h2-5,7-12H,6H2,1H3,(H,31,34)(H,28,29,32) |
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| InChIKey | SNXZADSYIKFHAJ-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 97.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 487.87 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (CID 130423243) is N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cnc(Cl)c(C(F)(F)F)c4)cc3)cn2)cn1.
What is the InChIKey of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is SNXZADSYIKFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c1-33-12-17(11-30-33)32-21-28-8-15(9-29-21)14-4-2-13(3-5-14)6-19(34)31-16-7-18(22(24,25)26)20(23)27-10-16/h2-5,7-12H,6H2,1H3,(H,31,34)(H,28,29,32).
What are the key properties of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 487.87 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 130423243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).