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

C22H23F3N6O — CID 67949954

IUPAC3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile
SMILESCC(C)CC1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1C#N
InChIInChI=1S/C22H23F3N6O/c1-13(2)10-21(32)12-31(9-7-14(21)11-26)17-6-5-16(22(23,24)25)19(28-17)18-15-4-3-8-27-20(15)30-29-18/h3-6,8,13-14,32H,7,9-10,12H2,1-2H3,(H,27,29,30)
InChIKeyJYOQAOSKISSLRZ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.17
Rot. Bonds4

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

3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile (PubChem CID 67949954) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile
PubChem CID67949954
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile
SMILESCC(C)CC1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1C#N
InChIInChI=1S/C22H23F3N6O/c1-13(2)10-21(32)12-31(9-7-14(21)11-26)17-6-5-16(22(23,24)25)19(28-17)18-15-4-3-8-27-20(15)30-29-18/h3-6,8,13-14,32H,7,9-10,12H2,1-2H3,(H,27,29,30)
InChIKeyJYOQAOSKISSLRZ-UHFFFAOYSA-N
XLogP4.17
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile?
The IUPAC name of 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile (CID 67949954) is 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile?
The canonical SMILES for 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile is CC(C)CC1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1C#N.
What is the InChIKey of 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile?
The InChIKey is JYOQAOSKISSLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-13(2)10-21(32)12-31(9-7-14(21)11-26)17-6-5-16(22(23,24)25)19(28-17)18-15-4-3-8-27-20(15)30-29-18/h3-6,8,13-14,32H,7,9-10,12H2,1-2H3,(H,27,29,30).
What are the key properties of 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile?
3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile has a molecular weight of 444.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonitrile is sourced from PubChem (CID 67949954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).