6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C14H16F8N4O2S — CID 138375154

IUPAC6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(S(F)(F)(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C14H16F8N4O2S/c1-6(7-2-4-8(5-3-7)29(18,19,20,21)22)26-11-9(10(25-26)14(15,16)17)12(27)24-13(28)23-11/h2-6,9-11,13,23,25,28H,1H3,(H,24,27)
InChIKeyTXKXGQLJXVJJTR-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.09
Rot. Bonds3

About 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375154) has the molecular formula C14H16F8N4O2S and a molecular weight of 456.36 g/mol. Its IUPAC name is 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375154
Molecular FormulaC14H16F8N4O2S
Molecular Weight456.36 g/mol
Exact Mass456.09
IUPAC Name6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(S(F)(F)(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C14H16F8N4O2S/c1-6(7-2-4-8(5-3-7)29(18,19,20,21)22)26-11-9(10(25-26)14(15,16)17)12(27)24-13(28)23-11/h2-6,9-11,13,23,25,28H,1H3,(H,24,27)
InChIKeyTXKXGQLJXVJJTR-UHFFFAOYSA-N
XLogP3.09
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375154) is 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(c1ccc(S(F)(F)(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21.
What is the InChIKey of 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is TXKXGQLJXVJJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8N4O2S/c1-6(7-2-4-8(5-3-7)29(18,19,20,21)22)26-11-9(10(25-26)14(15,16)17)12(27)24-13(28)23-11/h2-6,9-11,13,23,25,28H,1H3,(H,24,27).
What are the key properties of 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 456.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).