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

C20H25F3N6O2 — CID 137249429

IUPAC(4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H25F3N6O2/c1-9(2)17-24-12(20(21,22)23)8-13(25-17)29-6-4-11(5-7-29)15-14-10(3)16(30)19(31)26-18(14)28-27-15/h8-11,16,30H,4-7H2,1-3H3,(H2,26,27,28,31)/t10-,16+/m0/s1
InChIKeyNOGWCQNBGOYZPD-MGPLVRAMSA-N
MW438.45 g/mol
LogP3.14
Rot. Bonds3

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

(4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137249429) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID137249429
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name(4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H25F3N6O2/c1-9(2)17-24-12(20(21,22)23)8-13(25-17)29-6-4-11(5-7-29)15-14-10(3)16(30)19(31)26-18(14)28-27-15/h8-11,16,30H,4-7H2,1-3H3,(H2,26,27,28,31)/t10-,16+/m0/s1
InChIKeyNOGWCQNBGOYZPD-MGPLVRAMSA-N
XLogP3.14
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246011
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136661476
3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951017
4-hydroxy-3-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951030
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
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
3-[1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951087
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
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136962927
6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 136962928
(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
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 136962960

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137249429) is (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is NOGWCQNBGOYZPD-MGPLVRAMSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-9(2)17-24-12(20(21,22)23)8-13(25-17)29-6-4-11(5-7-29)15-14-10(3)16(30)19(31)26-18(14)28-27-15/h8-11,16,30H,4-7H2,1-3H3,(H2,26,27,28,31)/t10-,16+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 438.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methyl-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137249429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).