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

C15H14F6N6O2S — CID 137082694

IUPAC5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)c2C(C(F)(F)F)C1O
InChIInChI=1S/C15H14F6N6O2S/c16-14(17,18)7-6-8(23-24-10(6)22-11(29)9(7)28)5-1-3-27(4-2-5)13-26-25-12(30-13)15(19,20)21/h5,7,9,28H,1-4H2,(H2,22,23,24,29)
InChIKeyPJYASKVAIUZXJV-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.62
Rot. Bonds2

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

5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082694) has the molecular formula C15H14F6N6O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID137082694
Molecular FormulaC15H14F6N6O2S
Molecular Weight456.37 g/mol
Exact Mass456.08
IUPAC Name5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)c2C(C(F)(F)F)C1O
InChIInChI=1S/C15H14F6N6O2S/c16-14(17,18)7-6-8(23-24-10(6)22-11(29)9(7)28)5-1-3-27(4-2-5)13-26-25-12(30-13)15(19,20)21/h5,7,9,28H,1-4H2,(H2,22,23,24,29)
InChIKeyPJYASKVAIUZXJV-UHFFFAOYSA-N
XLogP2.62
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 137082683
(4S,5S)-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082609
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid
CID 114449444
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 155503336
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-ol
CID 162534553
2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid
CID 114449382
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
(6R,7R)-6-hydroxy-1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 161269784
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
CID 114450239

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082694) is 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)c2C(C(F)(F)F)C1O.
What is the InChIKey of 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is PJYASKVAIUZXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N6O2S/c16-14(17,18)7-6-8(23-24-10(6)22-11(29)9(7)28)5-1-3-27(4-2-5)13-26-25-12(30-13)15(19,20)21/h5,7,9,28H,1-4H2,(H2,22,23,24,29).
What are the key properties of 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 456.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).