About [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 57405578) has the molecular formula C29H30FN7O
and a molecular weight of 511.61 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
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| PubChem CID | 57405578 |
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| Molecular Formula | C29H30FN7O |
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| Molecular Weight | 511.61 g/mol |
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| Exact Mass | 511.25 |
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| IUPAC Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-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(Cc2ccncc2)CC1)N1CC[C@H](c2ccccc2)C1 |
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| InChI | InChI=1S/C29H30FN7O/c30-25-16-32-29(33-17-25)37-27(23-8-13-35(14-9-23)19-21-6-11-31-12-7-21)26(18-34-37)28(38)36-15-10-24(20-36)22-4-2-1-3-5-22/h1-7,11-12,16-18,23-24H,8-10,13-15,19-20H2/t24-/m0/s1 |
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| InChIKey | PVJWDDZTTCHTDW-DEOSSOPVSA-N |
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| XLogP | 4.21 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 511.61 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 57405578) is [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-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-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccncc2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is PVJWDDZTTCHTDW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN7O/c30-25-16-32-29(33-17-25)37-27(23-8-13-35(14-9-23)19-21-6-11-31-12-7-21)26(18-34-37)28(38)36-15-10-24(20-36)22-4-2-1-3-5-22/h1-7,11-12,16-18,23-24H,8-10,13-15,19-20H2/t24-/m0/s1.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 511.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 57405578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).