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

C17H16F6N6O2 — CID 136951042

IUPAC4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-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)ncn3)CC2)N1
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)9-5-10(25-7-24-9)29-3-1-8(2-4-29)13-12-14(28-27-13)26-11(30)6-15(12,31)17(21,22)23/h5,7-8,31H,1-4,6H2,(H2,26,27,28,30)
InChIKeyPVTJYVCWRZKVSB-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.69
Rot. Bonds2

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

4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951042) has the molecular formula C17H16F6N6O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951042
Molecular FormulaC17H16F6N6O2
Molecular Weight450.34 g/mol
Exact Mass450.12
IUPAC Name4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-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)ncn3)CC2)N1
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)9-5-10(25-7-24-9)29-3-1-8(2-4-29)13-12-14(28-27-13)26-11(30)6-15(12,31)17(21,22)23/h5,7-8,31H,1-4,6H2,(H2,26,27,28,30)
InChIKeyPVTJYVCWRZKVSB-UHFFFAOYSA-N
XLogP2.69
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951042) is 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-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)ncn3)CC2)N1.
What is the InChIKey of 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is PVTJYVCWRZKVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N6O2/c18-16(19,20)9-5-10(25-7-24-9)29-3-1-8(2-4-29)13-12-14(28-27-13)26-11(30)6-15(12,31)17(21,22)23/h5,7-8,31H,1-4,6H2,(H2,26,27,28,30).
What are the key properties of 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 450.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).