About N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide (PubChem CID 172782123) has the molecular formula C31H34F2N6O2
and a molecular weight of 560.65 g/mol. Its IUPAC name is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide.
Molecular Properties
| Compound Name | N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide |
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| PubChem CID | 172782123 |
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| Molecular Formula | C31H34F2N6O2 |
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| Molecular Weight | 560.65 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide |
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| SMILES | CN1CCN(C2CC(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCO2)CC1 |
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| InChI | InChI=1S/C31H34F2N6O2/c1-36-10-12-37(13-11-36)30-20-28(9-14-41-30)38(35-31(40)24-5-3-2-4-6-24)39-29-8-7-22(16-25(29)21-34-39)15-23-17-26(32)19-27(33)18-23/h2-8,16-19,21,28,30H,9-15,20H2,1H3,(H,35,40) |
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| InChIKey | OJZRIGAKXJSSRP-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 65.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.65 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide?
The IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide (CID 172782123) is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide.
What is the SMILES notation for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide?
The canonical SMILES for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide is CN1CCN(C2CC(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCO2)CC1.
What is the InChIKey of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide?
The InChIKey is OJZRIGAKXJSSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-36-10-12-37(13-11-36)30-20-28(9-14-41-30)38(35-31(40)24-5-3-2-4-6-24)39-29-8-7-22(16-25(29)21-34-39)15-23-17-26(32)19-27(33)18-23/h2-8,16-19,21,28,30H,9-15,20H2,1H3,(H,35,40).
What are the key properties of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide?
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide has a molecular weight of 560.65 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide is sourced from PubChem (CID 172782123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).