About 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide
4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 156792297) has the molecular formula C28H31ClN6O2
and a molecular weight of 519.05 g/mol. Its IUPAC name is 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide.
Molecular Properties
| Compound Name | 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide |
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| PubChem CID | 156792297 |
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| Molecular Formula | C28H31ClN6O2 |
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| Molecular Weight | 519.05 g/mol |
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| Exact Mass | 518.22 |
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| IUPAC Name | 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide |
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| SMILES | COCCNC(=O)c1ccc(-c2nn(C3CC4(CNC4)C3)c(C)c2-c2c(Cl)c(C)cc3[nH]ncc23)cc1 |
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| InChI | InChI=1S/C28H31ClN6O2/c1-16-10-22-21(13-32-33-22)24(25(16)29)23-17(2)35(20-11-28(12-20)14-30-15-28)34-26(23)18-4-6-19(7-5-18)27(36)31-8-9-37-3/h4-7,10,13,20,30H,8-9,11-12,14-15H2,1-3H3,(H,31,36)(H,32,33) |
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| InChIKey | GCIQASXPIMAGPW-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 96.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.05 |
| LogP ≤ 5 | 4.66 |
| 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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Analyze 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide (CID 156792297) is 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(-c2nn(C3CC4(CNC4)C3)c(C)c2-c2c(Cl)c(C)cc3[nH]ncc23)cc1.
What is the InChIKey of 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is GCIQASXPIMAGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-16-10-22-21(13-32-33-22)24(25(16)29)23-17(2)35(20-11-28(12-20)14-30-15-28)34-26(23)18-4-6-19(7-5-18)27(36)31-8-9-37-3/h4-7,10,13,20,30H,8-9,11-12,14-15H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide?
4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 519.05 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 156792297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).