About 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742869) has the molecular formula C29H37FN6O3
and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
Molecular Properties
| Compound Name | 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| PubChem CID | 126742869 |
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| Molecular Formula | C29H37FN6O3 |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.29 |
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| IUPAC Name | 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| SMILES | COCCN1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C29H37FN6O3/c1-39-18-17-33-13-15-34(16-14-33)22-9-11-35(12-10-22)25-19-24(29(37)38)31-28-26(25)27(20-3-2-4-20)32-36(28)23-7-5-21(30)6-8-23/h5-8,19-20,22H,2-4,9-18H2,1H3,(H,37,38) |
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| InChIKey | OCPXUYVYZHUKAU-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 86.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 536.65 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742869) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCN1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is OCPXUYVYZHUKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-39-18-17-33-13-15-34(16-14-33)22-9-11-35(12-10-22)25-19-24(29(37)38)31-28-26(25)27(20-3-2-4-20)32-36(28)23-7-5-21(30)6-8-23/h5-8,19-20,22H,2-4,9-18H2,1H3,(H,37,38).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 536.65 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).