About tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135253123) has the molecular formula C27H31N9O2
and a molecular weight of 513.61 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate |
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| PubChem CID | 135253123 |
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| Molecular Formula | C27H31N9O2 |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.26 |
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| IUPAC Name | tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate |
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| SMILES | Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc3)n2)cn1 |
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| InChI | InChI=1S/C27H31N9O2/c1-26(2,3)38-25(37)33-27(4)8-10-35(11-9-27)22-7-6-18(13-29-22)23-24-19(12-28)14-31-36(24)17-21(32-23)20-15-30-34(5)16-20/h6-7,13-17H,8-11H2,1-5H3,(H,33,37) |
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| InChIKey | KLRQBMTYNBTBDM-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 126.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (CID 135253123) is tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc3)n2)cn1.
What is the InChIKey of tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is KLRQBMTYNBTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-26(2,3)38-25(37)33-27(4)8-10-35(11-9-27)22-7-6-18(13-29-22)23-24-19(12-28)14-31-36(24)17-21(32-23)20-15-30-34(5)16-20/h6-7,13-17H,8-11H2,1-5H3,(H,33,37).
What are the key properties of tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 513.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).