About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25176332) has the molecular formula C29H32F2N6O2
and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
Molecular Properties
| Compound Name | N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide |
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| PubChem CID | 25176332 |
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| Molecular Formula | C29H32F2N6O2 |
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| Molecular Weight | 534.61 g/mol |
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| Exact Mass | 534.26 |
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| IUPAC Name | N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide |
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| SMILES | COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12 |
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| InChI | InChI=1S/C29H32F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18,32H,7-13H2,1-2H3,(H2,33,34,35,38) |
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| InChIKey | ICYGLDQWNJHCEE-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 85.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.61 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25176332) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is ICYGLDQWNJHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18,32H,7-13H2,1-2H3,(H2,33,34,35,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 534.61 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25176332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).