About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743955) has the molecular formula C30H36FN5O3
and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126743955 |
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| Molecular Formula | C30H36FN5O3 |
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| Molecular Weight | 533.65 g/mol |
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| Exact Mass | 533.28 |
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| IUPAC Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | COC(=O)c1cc(N2CCC3(CC2)CC(N2CCCC2)CO3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1 |
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| InChI | InChI=1S/C30H36FN5O3/c1-38-29(37)24-17-25(35-15-11-30(12-16-35)18-23(19-39-30)34-13-2-3-14-34)26-27(20-5-4-6-20)33-36(28(26)32-24)22-9-7-21(31)8-10-22/h7-10,17,20,23H,2-6,11-16,18-19H2,1H3 |
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| InChIKey | OYNDJPHOOYKCGR-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 72.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.65 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743955) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3(CC2)CC(N2CCCC2)CO3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OYNDJPHOOYKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-38-29(37)24-17-25(35-15-11-30(12-16-35)18-23(19-39-30)34-13-2-3-14-34)26-27(20-5-4-6-20)33-36(28(26)32-24)22-9-7-21(31)8-10-22/h7-10,17,20,23H,2-6,11-16,18-19H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).