ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate

C23H29FN6O3 — CID 67949974

IUPACethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C
InChIInChI=1S/C23H29FN6O3/c1-5-33-22(31)30-12-11-29(13-17(30)23(4,32)14(2)3)18-9-8-16(24)20(26-18)19-15-7-6-10-25-21(15)28-27-19/h6-10,14,17,32H,5,11-13H2,1-4H3,(H,25,27,28)
InChIKeyRCBBJIFLMCOLHU-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate

ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate (PubChem CID 67949974) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate
PubChem CID67949974
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Nameethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C
InChIInChI=1S/C23H29FN6O3/c1-5-33-22(31)30-12-11-29(13-17(30)23(4,32)14(2)3)18-9-8-16(24)20(26-18)19-15-7-6-10-25-21(15)28-27-19/h6-10,14,17,32H,5,11-13H2,1-4H3,(H,25,27,28)
InChIKeyRCBBJIFLMCOLHU-UHFFFAOYSA-N
XLogP3.21
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate (CID 67949974) is ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C.
What is the InChIKey of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?
The InChIKey is RCBBJIFLMCOLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-5-33-22(31)30-12-11-29(13-17(30)23(4,32)14(2)3)18-9-8-16(24)20(26-18)19-15-7-6-10-25-21(15)28-27-19/h6-10,14,17,32H,5,11-13H2,1-4H3,(H,25,27,28).
What are the key properties of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?
ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67949974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).