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

C21H24F3N5O — CID 118527206

IUPAC(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O
InChIInChI=1S/C21H24F3N5O/c1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18/h3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28)/t13-,16-/m1/s1
InChIKeySVOWBMJATXXNKZ-CZUORRHYSA-N
MW419.45 g/mol
LogP4.27
Rot. Bonds4

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

(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (PubChem CID 118527206) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
PubChem CID118527206
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O
InChIInChI=1S/C21H24F3N5O/c1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18/h3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28)/t13-,16-/m1/s1
InChIKeySVOWBMJATXXNKZ-CZUORRHYSA-N
XLogP4.27
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
CID 67949978
(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
CID 67949783
molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 159854575
3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 77384229
[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
CID 67949840
3-[3-fluoro-6-[(3S)-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949894
3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile
CID 67949954
4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 70929989
[(3R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propan-2-amine
CID 161498589
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 143931194
(3R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen
CID 158919449
3-[3-methyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67950023

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (CID 118527206) is (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is CC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is SVOWBMJATXXNKZ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18/h3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28)/t13-,16-/m1/s1.
What are the key properties of (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 419.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 118527206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).