About [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
[2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate (PubChem CID 122603876) has the molecular formula C34H34FN7O3
and a molecular weight of 607.69 g/mol. Its IUPAC name is [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate.
Molecular Properties
| Compound Name | [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate |
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| PubChem CID | 122603876 |
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| Molecular Formula | C34H34FN7O3 |
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| Molecular Weight | 607.69 g/mol |
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| Exact Mass | 607.27 |
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| IUPAC Name | [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate |
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| SMILES | CC(=O)OCc1c(-c2cc(-c3cnn(C(C)C)c3)c3[nH]nc(N)c3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O |
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| InChI | InChI=1S/C34H34FN7O3/c1-18(2)41-16-22(15-37-41)25-11-20(12-26-31(25)39-40-32(26)36)24-8-7-9-29(27(24)17-45-19(3)43)42-33(44)30-21(14-38-42)10-23(13-28(30)35)34(4,5)6/h7-16,18H,17H2,1-6H3,(H3,36,39,40) |
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| InChIKey | DPCUFFDGEFHPEY-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 133.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.69 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate (CID 122603876) is [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(-c3cnn(C(C)C)c3)c3[nH]nc(N)c3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The InChIKey is DPCUFFDGEFHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O3/c1-18(2)41-16-22(15-37-41)25-11-20(12-26-31(25)39-40-32(26)36)24-8-7-9-29(27(24)17-45-19(3)43)42-33(44)30-21(14-38-42)10-23(13-28(30)35)34(4,5)6/h7-16,18H,17H2,1-6H3,(H3,36,39,40).
What are the key properties of [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
[2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate has a molecular weight of 607.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 122603876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).