About 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473726) has the molecular formula C23H24FN7O2
and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide |
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| PubChem CID | 89473726 |
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| Molecular Formula | C23H24FN7O2 |
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| Molecular Weight | 449.49 g/mol |
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| Exact Mass | 449.20 |
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| IUPAC Name | 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide |
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| SMILES | N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccc(O)cc2)CC1 |
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| InChI | InChI=1S/C23H24FN7O2/c24-20-13-17(5-10-27-20)28-22-19(21(26)33)15-31(29-22)23(6-9-25)7-11-30(12-8-23)14-16-1-3-18(32)4-2-16/h1-5,10,13,15,32H,6-8,11-12,14H2,(H2,26,33)(H,27,28,29) |
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| InChIKey | ABUVOXROFVLDEY-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 133.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.49 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473726) is 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is ABUVOXROFVLDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c24-20-13-17(5-10-27-20)28-22-19(21(26)33)15-31(29-22)23(6-9-25)7-11-30(12-8-23)14-16-1-3-18(32)4-2-16/h1-5,10,13,15,32H,6-8,11-12,14H2,(H2,26,33)(H,27,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).