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

C18H17F6N5O2 — CID 136962954

IUPAC(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cncc(C(F)(F)F)c4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)9-5-10(7-25-6-9)29-3-1-8(2-4-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h5-8,12,14,30H,1-4H2,(H2,26,27,28,31)/t12-,14-/m1/s1
InChIKeySHYWIQNIQHTNRX-TZMCWYRMSA-N
MW449.36 g/mol
LogP3.17
Rot. Bonds2

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

(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136962954) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136962954
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cncc(C(F)(F)F)c4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)9-5-10(7-25-6-9)29-3-1-8(2-4-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h5-8,12,14,30H,1-4H2,(H2,26,27,28,31)/t12-,14-/m1/s1
InChIKeySHYWIQNIQHTNRX-TZMCWYRMSA-N
XLogP3.17
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-Hydroxy-4-(trifluoromethyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245968
5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 136245989
4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245990
3-[1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246006
(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
4-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951040
4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951041
3-[1-[6-(dimethylamino)pyridin-3-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951050
5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 136951051
3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 136951063
4-hydroxy-3-(1-pyridin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951090
3-[1-(5-fluoropyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951098

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136962954) is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4cncc(C(F)(F)F)c4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is SHYWIQNIQHTNRX-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c19-17(20,21)9-5-10(7-25-6-9)29-3-1-8(2-4-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h5-8,12,14,30H,1-4H2,(H2,26,27,28,31)/t12-,14-/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 449.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136962954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).