About N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54754600) has the molecular formula C26H31F3N6O2
and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
Molecular Properties
| Compound Name | N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide |
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| PubChem CID | 54754600 |
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| Molecular Formula | C26H31F3N6O2 |
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| Molecular Weight | 516.57 g/mol |
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| Exact Mass | 516.25 |
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| IUPAC Name | N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide |
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| SMILES | Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 |
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| InChI | InChI=1S/C26H31F3N6O2/c1-16-3-4-18(12-30-16)25(37)9-7-20(8-10-25)35-14-19(15-35)32-23(36)13-31-24-21-11-17(26(27,28)29)5-6-22(21)34(2)33-24/h3-6,11-12,19-20,37H,7-10,13-15H2,1-2H3,(H,31,33)(H,32,36) |
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| InChIKey | JONZIGBILFDING-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 95.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 516.57 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54754600) is N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is JONZIGBILFDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-16-3-4-18(12-30-16)25(37)9-7-20(8-10-25)35-14-19(15-35)32-23(36)13-31-24-21-11-17(26(27,28)29)5-6-22(21)34(2)33-24/h3-6,11-12,19-20,37H,7-10,13-15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 516.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).