About tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 146618106) has the molecular formula C31H31N7O2
and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 146618106 |
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| Molecular Formula | C31H31N7O2 |
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| Molecular Weight | 533.64 g/mol |
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| Exact Mass | 533.25 |
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| IUPAC Name | tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate |
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| SMILES | Cn1cc2cc(-c3ncc4nn(C[C@@H]5CCN(C(=O)OC(C)(C)C)C5)cc4c3-c3ccc(C#N)cc3)ccc2n1 |
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| InChI | InChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-12-11-21(16-37)17-38-19-25-27(35-38)15-33-29(28(25)22-7-5-20(14-32)6-8-22)23-9-10-26-24(13-23)18-36(4)34-26/h5-10,13,15,18-19,21H,11-12,16-17H2,1-4H3/t21-/m1/s1 |
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| InChIKey | SHGDTYLPVICKMH-OAQYLSRUSA-N |
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| XLogP | 5.78 |
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| TPSA | 101.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.64 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 146618106) is tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate is Cn1cc2cc(-c3ncc4nn(C[C@@H]5CCN(C(=O)OC(C)(C)C)C5)cc4c3-c3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SHGDTYLPVICKMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-12-11-21(16-37)17-38-19-25-27(35-38)15-33-29(28(25)22-7-5-20(14-32)6-8-22)23-9-10-26-24(13-23)18-36(4)34-26/h5-10,13,15,18-19,21H,11-12,16-17H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146618106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).