About ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate
ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 123702473) has the molecular formula C26H34F3N5O3
and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate |
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| PubChem CID | 123702473 |
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| Molecular Formula | C26H34F3N5O3 |
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| Molecular Weight | 521.58 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate |
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| SMILES | CCOC(=O)C1CCC2(C=C(c3c(C(F)(F)F)nc4c(cnn4CC)c3NC3CCCCC3)NO2)CC1 |
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| InChI | InChI=1S/C26H34F3N5O3/c1-3-34-23-18(15-30-34)21(31-17-8-6-5-7-9-17)20(22(32-23)26(27,28)29)19-14-25(37-33-19)12-10-16(11-13-25)24(35)36-4-2/h14-17,33H,3-13H2,1-2H3,(H,31,32) |
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| InChIKey | SEADASHHIAUDGW-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 90.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.58 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 123702473) is ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate is CCOC(=O)C1CCC2(C=C(c3c(C(F)(F)F)nc4c(cnn4CC)c3NC3CCCCC3)NO2)CC1.
What is the InChIKey of ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is SEADASHHIAUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-3-34-23-18(15-30-34)21(31-17-8-6-5-7-9-17)20(22(32-23)26(27,28)29)19-14-25(37-33-19)12-10-16(11-13-25)24(35)36-4-2/h14-17,33H,3-13H2,1-2H3,(H,31,32).
What are the key properties of ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate?
ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 123702473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).