3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C22H29F3N6O2 — CID 136951099

IUPAC3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H29F3N6O2/c1-11(2)14-9-15(27-19(26-14)12(3)4)31-7-5-13(6-8-31)18-17-20(30-29-18)28-16(32)10-21(17,33)22(23,24)25/h9,11-13,33H,5-8,10H2,1-4H3,(H2,28,29,30,32)
InChIKeyGFUMRCDDUMOHEA-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.92
Rot. Bonds4

About 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951099) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951099
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H29F3N6O2/c1-11(2)14-9-15(27-19(26-14)12(3)4)31-7-5-13(6-8-31)18-17-20(30-29-18)28-16(32)10-21(17,33)22(23,24)25/h9,11-13,33H,5-8,10H2,1-4H3,(H2,28,29,30,32)
InChIKeyGFUMRCDDUMOHEA-UHFFFAOYSA-N
XLogP3.92
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951099) is 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(C)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(C)C)n1.
What is the InChIKey of 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is GFUMRCDDUMOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-11(2)14-9-15(27-19(26-14)12(3)4)31-7-5-13(6-8-31)18-17-20(30-29-18)28-16(32)10-21(17,33)22(23,24)25/h9,11-13,33H,5-8,10H2,1-4H3,(H2,28,29,30,32).
What are the key properties of 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 466.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).