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

C17H17ClF3N5O2 — CID 136962950

IUPAC(4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(Cl)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H17ClF3N5O2/c18-9-1-2-10(22-7-9)26-5-3-8(4-6-26)13-11-12(17(19,20)21)14(27)16(28)23-15(11)25-24-13/h1-2,7-8,12,14,27H,3-6H2,(H2,23,24,25,28)/t12-,14-/m1/s1
InChIKeyKGFICUFOZDQBTC-TZMCWYRMSA-N
MW415.80 g/mol
LogP2.80
Rot. Bonds2

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

(4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136962950) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136962950
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(Cl)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H17ClF3N5O2/c18-9-1-2-10(22-7-9)26-5-3-8(4-6-26)13-11-12(17(19,20)21)14(27)16(28)23-15(11)25-24-13/h1-2,7-8,12,14,27H,3-6H2,(H2,23,24,25,28)/t12-,14-/m1/s1
InChIKeyKGFICUFOZDQBTC-TZMCWYRMSA-N
XLogP2.80
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-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
3-[1-(5-Chloropyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245969
(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-(5-cyclopropylpyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951022
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-3-[1-(5-methylpyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951044
4-hydroxy-3-[1-(4-methylpyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951054
3-[1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951060
3-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951073
3-[1-(5-ethylpyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951082
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-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951091

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136962950) is (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4ccc(Cl)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is KGFICUFOZDQBTC-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c18-9-1-2-10(22-7-9)26-5-3-8(4-6-26)13-11-12(17(19,20)21)14(27)16(28)23-15(11)25-24-13/h1-2,7-8,12,14,27H,3-6H2,(H2,23,24,25,28)/t12-,14-/m1/s1.
What are the key properties of (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 415.80 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136962950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).