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

C17H16F6N6O2 — CID 136962943

IUPAC(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)10-9-11(27-28-13(9)26-14(31)12(10)30)7-1-3-29(4-2-7)8-5-24-15(25-6-8)17(21,22)23/h5-7,10,12,30H,1-4H2,(H2,26,27,28,31)/t10-,12-/m1/s1
InChIKeyZUSFQAYNZDYVMD-ZYHUDNBSSA-N
MW450.34 g/mol
LogP2.56
Rot. Bonds2

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

(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136962943) has the molecular formula C17H16F6N6O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136962943
Molecular FormulaC17H16F6N6O2
Molecular Weight450.34 g/mol
Exact Mass450.12
IUPAC Name(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)10-9-11(27-28-13(9)26-14(31)12(10)30)7-1-3-29(4-2-7)8-5-24-15(25-6-8)17(21,22)23/h5-7,10,12,30H,1-4H2,(H2,26,27,28,31)/t10-,12-/m1/s1
InChIKeyZUSFQAYNZDYVMD-ZYHUDNBSSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136962943) is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is ZUSFQAYNZDYVMD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H16F6N6O2/c18-16(19,20)10-9-11(27-28-13(9)26-14(31)12(10)30)7-1-3-29(4-2-7)8-5-24-15(25-6-8)17(21,22)23/h5-7,10,12,30H,1-4H2,(H2,26,27,28,31)/t10-,12-/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 450.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136962943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).