3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile

C20H19F3N6O — CID 67950012

IUPAC3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile
SMILESN#CCCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)14-5-6-16(29-10-7-15(30)12(11-29)3-1-8-24)26-18(14)17-13-4-2-9-25-19(13)28-27-17/h2,4-6,9,12,15,30H,1,3,7,10-11H2,(H,25,27,28)
InChIKeyBBBDUUVTJCOHAR-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.53
Rot. Bonds4

About 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile

3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile (PubChem CID 67950012) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile
PubChem CID67950012
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile
SMILESN#CCCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)14-5-6-16(29-10-7-15(30)12(11-29)3-1-8-24)26-18(14)17-13-4-2-9-25-19(13)28-27-17/h2,4-6,9,12,15,30H,1,3,7,10-11H2,(H,25,27,28)
InChIKeyBBBDUUVTJCOHAR-UHFFFAOYSA-N
XLogP3.53
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile?
The IUPAC name of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile (CID 67950012) is 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile?
The canonical SMILES for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile is N#CCCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O.
What is the InChIKey of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile?
The InChIKey is BBBDUUVTJCOHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)14-5-6-16(29-10-7-15(30)12(11-29)3-1-8-24)26-18(14)17-13-4-2-9-25-19(13)28-27-17/h2,4-6,9,12,15,30H,1,3,7,10-11H2,(H,25,27,28).
What are the key properties of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile?
3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile has a molecular weight of 416.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile is sourced from PubChem (CID 67950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).