About [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 57405406) has the molecular formula C28H29FN8O
and a molecular weight of 512.59 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
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| PubChem CID | 57405406 |
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| Molecular Formula | C28H29FN8O |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
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| SMILES | O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2cncnc2)CC1)N1CC[C@H](c2ccccc2)C1 |
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| InChI | InChI=1S/C28H29FN8O/c29-24-14-32-28(33-15-24)37-26(22-6-9-35(10-7-22)17-20-12-30-19-31-13-20)25(16-34-37)27(38)36-11-8-23(18-36)21-4-2-1-3-5-21/h1-5,12-16,19,22-23H,6-11,17-18H2/t23-/m0/s1 |
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| InChIKey | WVPWOOVTZKVALJ-QHCPKHFHSA-N |
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| XLogP | 3.60 |
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| TPSA | 92.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 57405406) is [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2cncnc2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is WVPWOOVTZKVALJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN8O/c29-24-14-32-28(33-15-24)37-26(22-6-9-35(10-7-22)17-20-12-30-19-31-13-20)25(16-34-37)27(38)36-11-8-23(18-36)21-4-2-1-3-5-21/h1-5,12-16,19,22-23H,6-11,17-18H2/t23-/m0/s1.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 512.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 57405406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).