About N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90456908) has the molecular formula C25H25F3N6O3
and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 90456908 |
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| Molecular Formula | C25H25F3N6O3 |
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| Molecular Weight | 514.51 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1 |
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| InChI | InChI=1S/C25H25F3N6O3/c1-15-2-3-17(30-23(36)16-4-5-29-21(10-16)25(26,27)28)11-19(15)20-12-22(33-6-8-37-9-7-33)32-24(31-20)34-13-18(35)14-34/h2-5,10-12,18,35H,6-9,13-14H2,1H3,(H,30,36) |
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| InChIKey | YHJYMZWMIXBQNX-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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| TPSA | 103.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90456908) is N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.
What is the InChIKey of N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is YHJYMZWMIXBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15-2-3-17(30-23(36)16-4-5-29-21(10-16)25(26,27)28)11-19(15)20-12-22(33-6-8-37-9-7-33)32-24(31-20)34-13-18(35)14-34/h2-5,10-12,18,35H,6-9,13-14H2,1H3,(H,30,36).
What are the key properties of N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).