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

C20H20F6N6O2 — CID 136951076

IUPAC3-[1-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(C(F)(F)F)nc(C4CC4)n3)CC2)N1
InChIInChI=1S/C20H20F6N6O2/c21-19(22,23)11-7-12(28-16(27-11)10-1-2-10)32-5-3-9(4-6-32)15-14-17(31-30-15)29-13(33)8-18(14,34)20(24,25)26/h7,9-10,34H,1-6,8H2,(H2,29,30,31,33)
InChIKeyNFKQUMIGIGRZGE-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.57
Rot. Bonds3

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

3-[1-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951076) has the molecular formula C20H20F6N6O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-[1-[2-cyclopropyl-6-(trifluoromethyl)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-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951076
Molecular FormulaC20H20F6N6O2
Molecular Weight490.41 g/mol
Exact Mass490.16
IUPAC Name3-[1-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(C(F)(F)F)nc(C4CC4)n3)CC2)N1
InChIInChI=1S/C20H20F6N6O2/c21-19(22,23)11-7-12(28-16(27-11)10-1-2-10)32-5-3-9(4-6-32)15-14-17(31-30-15)29-13(33)8-18(14,34)20(24,25)26/h7,9-10,34H,1-6,8H2,(H2,29,30,31,33)
InChIKeyNFKQUMIGIGRZGE-UHFFFAOYSA-N
XLogP3.57
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-cyclopropyl-6-(trifluoromethyl)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-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951076) is 3-[1-[2-cyclopropyl-6-(trifluoromethyl)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-cyclopropyl-6-(trifluoromethyl)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-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(C(F)(F)F)nc(C4CC4)n3)CC2)N1.
What is the InChIKey of 3-[1-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is NFKQUMIGIGRZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N6O2/c21-19(22,23)11-7-12(28-16(27-11)10-1-2-10)32-5-3-9(4-6-32)15-14-17(31-30-15)29-13(33)8-18(14,34)20(24,25)26/h7,9-10,34H,1-6,8H2,(H2,29,30,31,33).
What are the key properties of 3-[1-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-[2-cyclopropyl-6-(trifluoromethyl)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 490.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-cyclopropyl-6-(trifluoromethyl)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 136951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).