About [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
[1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 67976391) has the molecular formula C32H32FN9O
and a molecular weight of 577.67 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
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| PubChem CID | 67976391 |
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| Molecular Formula | C32H32FN9O |
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| Molecular Weight | 577.67 g/mol |
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| Exact Mass | 577.27 |
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| IUPAC Name | [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
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| SMILES | O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccc(-n3cccn3)nc2)CC1)N1CC[C@H](c2ccccc2)C1 |
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| InChI | InChI=1S/C32H32FN9O/c33-27-18-35-32(36-19-27)42-30(28(20-38-42)31(43)40-16-11-26(22-40)24-5-2-1-3-6-24)25-9-14-39(15-10-25)21-23-7-8-29(34-17-23)41-13-4-12-37-41/h1-8,12-13,17-20,25-26H,9-11,14-16,21-22H2/t26-/m0/s1 |
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| InChIKey | CIJLALUOBCRJGC-SANMLTNESA-N |
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| XLogP | 4.39 |
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| TPSA | 97.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.67 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 67976391) is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]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-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccc(-n3cccn3)nc2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is CIJLALUOBCRJGC-SANMLTNESA-N. The full InChI is InChI=1S/C32H32FN9O/c33-27-18-35-32(36-19-27)42-30(28(20-38-42)31(43)40-16-11-26(22-40)24-5-2-1-3-6-24)25-9-14-39(15-10-25)21-23-7-8-29(34-17-23)41-13-4-12-37-41/h1-8,12-13,17-20,25-26H,9-11,14-16,21-22H2/t26-/m0/s1.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 577.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67976391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).