About 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166078076) has the molecular formula C26H31ClFN5O3
and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide |
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| PubChem CID | 166078076 |
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| Molecular Formula | C26H31ClFN5O3 |
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| Molecular Weight | 516.02 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide |
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| SMILES | CNC(=O)COc1cc2cc(Nc3cc(N4CCC(C)(F)CC4)ncc3Cl)ccc2n(C(C)C)c1=O |
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| InChI | InChI=1S/C26H31ClFN5O3/c1-16(2)33-21-6-5-18(11-17(21)12-22(25(33)35)36-15-24(34)29-4)31-20-13-23(30-14-19(20)27)32-9-7-26(3,28)8-10-32/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,29,34)(H,30,31) |
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| InChIKey | LBJLRTRGYSMXLV-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.02 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166078076) is 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3cc(N4CCC(C)(F)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is LBJLRTRGYSMXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-16(2)33-21-6-5-18(11-17(21)12-22(25(33)35)36-15-24(34)29-4)31-20-13-23(30-14-19(20)27)32-9-7-26(3,28)8-10-32/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,29,34)(H,30,31).
What are the key properties of 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 516.02 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-fluoro-4-methylpiperidin-1-yl)-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).