6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C23H24F5N5O5 — CID 137304451

IUPAC6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N5O3.C2HF3O2/c1-12(27-10-17(11-27)31-16-7-13(22)6-14(23)8-16)19-25-20-18(21(29)26-19)9-24-28(20)15-2-4-30-5-3-15;3-2(4,5)1(6)7/h6-9,12,15,17H,2-5,10-11H2,1H3,(H,25,26,29);(H,6,7)
InChIKeyZKCVCEZNJXJQML-UHFFFAOYSA-N
MW545.47 g/mol
LogP3.21
Rot. Bonds5

About 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 137304451) has the molecular formula C23H24F5N5O5 and a molecular weight of 545.47 g/mol. Its IUPAC name is 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID137304451
Molecular FormulaC23H24F5N5O5
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC Name6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N5O3.C2HF3O2/c1-12(27-10-17(11-27)31-16-7-13(22)6-14(23)8-16)19-25-20-18(21(29)26-19)9-24-28(20)15-2-4-30-5-3-15;3-2(4,5)1(6)7/h6-9,12,15,17H,2-5,10-11H2,1H3,(H,25,26,29);(H,6,7)
InChIKeyZKCVCEZNJXJQML-UHFFFAOYSA-N
XLogP3.21
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(oxan-4-yl)-6-[1-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 137292522
3-fluoro-4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
CID 137314334
N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide
CID 136645382
1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136613089
1-cyclopentyl-6-[(1R)-1-(3-pyridin-3-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873816
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrazin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873847
1-cyclopentyl-6-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136627768
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908633
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane
CID 162066916
N-hydroxy-3-[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]cyclobutane-1-carboxamide
CID 136985307

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 137304451) is 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZKCVCEZNJXJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3.C2HF3O2/c1-12(27-10-17(11-27)31-16-7-13(22)6-14(23)8-16)19-25-20-18(21(29)26-19)9-24-28(20)15-2-4-30-5-3-15;3-2(4,5)1(6)7/h6-9,12,15,17H,2-5,10-11H2,1H3,(H,25,26,29);(H,6,7).
What are the key properties of 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 545.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(3,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137304451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).