About [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
[3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156524968) has the molecular formula C22H21ClFN5O2
and a molecular weight of 441.89 g/mol. Its IUPAC name is [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
Molecular Properties
| Compound Name | [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol |
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| PubChem CID | 156524968 |
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| Molecular Formula | C22H21ClFN5O2 |
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| Molecular Weight | 441.89 g/mol |
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| Exact Mass | 441.14 |
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| IUPAC Name | [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol |
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| SMILES | OCc1nc2c(C#Cc3ccc(Cl)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1 |
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| InChI | InChI=1S/C22H21ClFN5O2/c23-15-3-1-14(16(24)11-15)2-4-17-19-20(28-27-17)26-21(18(12-30)25-19)29-8-5-22(6-9-29)7-10-31-13-22/h1,3,11,30H,5-10,12-13H2,(H,26,27,28) |
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| InChIKey | FBVVJURESAGKOD-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 87.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.89 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156524968) is [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is OCc1nc2c(C#Cc3ccc(Cl)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1.
What is the InChIKey of [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is FBVVJURESAGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c23-15-3-1-14(16(24)11-15)2-4-17-19-20(28-27-17)26-21(18(12-30)25-19)29-8-5-22(6-9-29)7-10-31-13-22/h1,3,11,30H,5-10,12-13H2,(H,26,27,28).
What are the key properties of [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 441.89 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156524968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).