About 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile
2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile (PubChem CID 139407400) has the molecular formula C30H29FN6O2
and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile |
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| PubChem CID | 139407400 |
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| Molecular Formula | C30H29FN6O2 |
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| Molecular Weight | 524.60 g/mol |
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| Exact Mass | 524.23 |
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| IUPAC Name | 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile |
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| SMILES | C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1cc(-c2cc(C#N)ccn2)cc(F)c1=O |
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| InChI | InChI=1S/C30H29FN6O2/c1-20(37-18-25(14-27(31)30(37)38)28-12-22(15-32)6-9-33-28)23-4-3-5-24(13-23)29-34-16-26(17-35-29)39-19-21-7-10-36(2)11-8-21/h3-6,9,12-14,16-18,20-21H,7-8,10-11,19H2,1-2H3/t20-/m1/s1 |
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| InChIKey | UDDRTVZAZBIBBN-HXUWFJFHSA-N |
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| XLogP | 4.71 |
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| TPSA | 96.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.60 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile (CID 139407400) is 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile is C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1cc(-c2cc(C#N)ccn2)cc(F)c1=O.
What is the InChIKey of 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile?
The InChIKey is UDDRTVZAZBIBBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-20(37-18-25(14-27(31)30(37)38)28-12-22(15-32)6-9-33-28)23-4-3-5-24(13-23)29-34-16-26(17-35-29)39-19-21-7-10-36(2)11-8-21/h3-6,9,12-14,16-18,20-21H,7-8,10-11,19H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile?
2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 524.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxo-3-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 139407400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).