About tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate
tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate (PubChem CID 69275231) has the molecular formula C27H34N6O3
and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate |
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| PubChem CID | 69275231 |
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| Molecular Formula | C27H34N6O3 |
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| Molecular Weight | 490.61 g/mol |
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| Exact Mass | 490.27 |
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| IUPAC Name | tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate |
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| SMILES | CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(NCC3CCCN3)c(C#N)c3ccnn23)cc1 |
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| InChI | InChI=1S/C27H34N6O3/c1-6-35-21-11-9-20(10-12-21)32(26(34)36-27(3,4)5)25-18(2)24(30-17-19-8-7-14-29-19)22(16-28)23-13-15-31-33(23)25/h9-13,15,19,29-30H,6-8,14,17H2,1-5H3 |
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| InChIKey | AFDKZVQKYKHSDH-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 103.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.61 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate (CID 69275231) is tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(NCC3CCCN3)c(C#N)c3ccnn23)cc1.
What is the InChIKey of tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The InChIKey is AFDKZVQKYKHSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-6-35-21-11-9-20(10-12-21)32(26(34)36-27(3,4)5)25-18(2)24(30-17-19-8-7-14-29-19)22(16-28)23-13-15-31-33(23)25/h9-13,15,19,29-30H,6-8,14,17H2,1-5H3.
What are the key properties of tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate?
tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate has a molecular weight of 490.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate is sourced from PubChem (CID 69275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).