About N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (PubChem CID 54754967) has the molecular formula C25H29F3N6O3
and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.
Molecular Properties
| Compound Name | N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide |
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| PubChem CID | 54754967 |
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| Molecular Formula | C25H29F3N6O3 |
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| Molecular Weight | 518.54 g/mol |
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| Exact Mass | 518.23 |
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| IUPAC Name | N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide |
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| SMILES | COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 |
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| InChI | InChI=1S/C25H29F3N6O3/c1-37-22-5-3-16(11-29-22)24(36)8-6-18(7-9-24)34-13-17(14-34)31-21(35)12-30-23-19-10-15(25(26,27)28)2-4-20(19)32-33-23/h2-5,10-11,17-18,36H,6-9,12-14H2,1H3,(H,31,35)(H2,30,32,33) |
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| InChIKey | PCADRQQNOPBVHT-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 115.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 518.54 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (CID 54754967) is N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The InChIKey is PCADRQQNOPBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-37-22-5-3-16(11-29-22)24(36)8-6-18(7-9-24)34-13-17(14-34)31-21(35)12-30-23-19-10-15(25(26,27)28)2-4-20(19)32-33-23/h2-5,10-11,17-18,36H,6-9,12-14H2,1H3,(H,31,35)(H2,30,32,33).
What are the key properties of N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide has a molecular weight of 518.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).