About 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462206) has the molecular formula C22H26FN7O3
and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide |
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| PubChem CID | 89462206 |
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| Molecular Formula | C22H26FN7O3 |
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| Molecular Weight | 455.49 g/mol |
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| Exact Mass | 455.21 |
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| IUPAC Name | 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]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(C(=O)CC2CCCO2)CC1 |
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| InChI | InChI=1S/C22H26FN7O3/c23-18-12-15(3-8-26-18)27-21-17(20(25)32)14-30(28-21)22(4-7-24)5-9-29(10-6-22)19(31)13-16-2-1-11-33-16/h3,8,12,14,16H,1-2,4-6,9-11,13H2,(H2,25,32)(H,26,27,28) |
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| InChIKey | KLEYGXCKDJKDAU-UHFFFAOYSA-N |
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| XLogP | 2.06 |
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| TPSA | 139.16 Ų |
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| H-Bond Donors | 2 |
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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 | 455.49 |
| LogP ≤ 5 | 2.06 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462206) is 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]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(C(=O)CC2CCCO2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is KLEYGXCKDJKDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3/c23-18-12-15(3-8-26-18)27-21-17(20(25)32)14-30(28-21)22(4-7-24)5-9-29(10-6-22)19(31)13-16-2-1-11-33-16/h3,8,12,14,16H,1-2,4-6,9-11,13H2,(H2,25,32)(H,26,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).