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

C16H19F5N4O2 — CID 138375141

IUPAC3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CC(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C16H19F5N4O2/c1-7(8-2-4-9(5-3-8)16(19,20)21)25-13-12(10(24-25)6-11(17)18)14(26)23-15(27)22-13/h2-5,7,10-13,15,22,24,27H,6H2,1H3,(H,23,26)/t7-,10?,12?,13?,15?/m0/s1
InChIKeyXJJQJBVQIBSHTD-DZLZGTBZSA-N
MW394.34 g/mol
LogP1.55
Rot. Bonds4

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

3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375141) has the molecular formula C16H19F5N4O2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375141
Molecular FormulaC16H19F5N4O2
Molecular Weight394.34 g/mol
Exact Mass394.14
IUPAC Name3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CC(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C16H19F5N4O2/c1-7(8-2-4-9(5-3-8)16(19,20)21)25-13-12(10(24-25)6-11(17)18)14(26)23-15(27)22-13/h2-5,7,10-13,15,22,24,27H,6H2,1H3,(H,23,26)/t7-,10?,12?,13?,15?/m0/s1
InChIKeyXJJQJBVQIBSHTD-DZLZGTBZSA-N
XLogP1.55
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375165
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
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375168
6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375129
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]cyclohexan-1-ol
CID 62366668
1-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 95159594
N-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-enamide
CID 155344343
2,5-di(cyclobutyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268259
2-[2-[4-(trifluoromethyl)phenyl]propyl]-2,3-dihydro-1H-imidazole
CID 177016254
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375175
(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375141) is 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(CC(F)F)C2C(=O)NC(O)NC21.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XJJQJBVQIBSHTD-DZLZGTBZSA-N. The full InChI is InChI=1S/C16H19F5N4O2/c1-7(8-2-4-9(5-3-8)16(19,20)21)25-13-12(10(24-25)6-11(17)18)14(26)23-15(27)22-13/h2-5,7,10-13,15,22,24,27H,6H2,1H3,(H,23,26)/t7-,10?,12?,13?,15?/m0/s1.
What are the key properties of 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 394.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).