5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile

C21H24FN7O — CID 53354075

IUPAC5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1
InChIInChI=1S/C21H24FN7O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28)/t16-,21+/m0/s1
InChIKeyVCVVTOKATIJIQL-HRAATJIYSA-N
MW409.47 g/mol
LogP2.22
Rot. Bonds4

About 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile

5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile (PubChem CID 53354075) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
PubChem CID53354075
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1
InChIInChI=1S/C21H24FN7O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28)/t16-,21+/m0/s1
InChIKeyVCVVTOKATIJIQL-HRAATJIYSA-N
XLogP2.22
TPSA113.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile (CID 53354075) is 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile is CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1.
What is the InChIKey of 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The InChIKey is VCVVTOKATIJIQL-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28)/t16-,21+/m0/s1.
What are the key properties of 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile has a molecular weight of 409.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 53354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).