About 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide
1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide (PubChem CID 59152167) has the molecular formula C26H32ClFN6O2
and a molecular weight of 515.03 g/mol. Its IUPAC name is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide.
Molecular Properties
| Compound Name | 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide |
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| PubChem CID | 59152167 |
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| Molecular Formula | C26H32ClFN6O2 |
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| Molecular Weight | 515.03 g/mol |
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| Exact Mass | 514.23 |
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| IUPAC Name | 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide |
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| SMILES | CC(C)(C)n1nccc1Nc1cccc(CC2(C(=O)NN)CCC(Oc3cccc(Cl)c3F)CC2)n1 |
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| InChI | InChI=1S/C26H32ClFN6O2/c1-25(2,3)34-22(12-15-30-34)32-21-9-4-6-17(31-21)16-26(24(35)33-29)13-10-18(11-14-26)36-20-8-5-7-19(27)23(20)28/h4-9,12,15,18H,10-11,13-14,16,29H2,1-3H3,(H,31,32)(H,33,35) |
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| InChIKey | HKKDCOPRAPGWGN-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 107.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.03 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide?
The IUPAC name of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide (CID 59152167) is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide.
What is the SMILES notation for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide?
The canonical SMILES for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide is CC(C)(C)n1nccc1Nc1cccc(CC2(C(=O)NN)CCC(Oc3cccc(Cl)c3F)CC2)n1.
What is the InChIKey of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide?
The InChIKey is HKKDCOPRAPGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O2/c1-25(2,3)34-22(12-15-30-34)32-21-9-4-6-17(31-21)16-26(24(35)33-29)13-10-18(11-14-26)36-20-8-5-7-19(27)23(20)28/h4-9,12,15,18H,10-11,13-14,16,29H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide?
1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide has a molecular weight of 515.03 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 59152167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).