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

C23H23F6N5O5 — CID 137292522

IUPAC1-(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
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(F)c2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3.C2HF3O2/c1-11(28-9-13(10-28)32-16-3-2-15(22)17(23)18(16)24)19-26-20-14(21(30)27-19)8-25-29(20)12-4-6-31-7-5-12;3-2(4,5)1(6)7/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,26,27,30);(H,6,7)
InChIKeyNTKNFTGKOXSPSV-UHFFFAOYSA-N
MW563.46 g/mol
LogP3.35
Rot. Bonds5

About 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

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 (PubChem CID 137292522) has the molecular formula C23H23F6N5O5 and a molecular weight of 563.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID137292522
Molecular FormulaC23H23F6N5O5
Molecular Weight563.46 g/mol
Exact Mass563.16
IUPAC Name1-(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
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(F)c2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3.C2HF3O2/c1-11(28-9-13(10-28)32-16-3-2-15(22)17(23)18(16)24)19-26-20-14(21(30)27-19)8-25-29(20)12-4-6-31-7-5-12;3-2(4,5)1(6)7/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,26,27,30);(H,6,7)
InChIKeyNTKNFTGKOXSPSV-UHFFFAOYSA-N
XLogP3.35
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(F)c2F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NTKNFTGKOXSPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3.C2HF3O2/c1-11(28-9-13(10-28)32-16-3-2-15(22)17(23)18(16)24)19-26-20-14(21(30)27-19)8-25-29(20)12-4-6-31-7-5-12;3-2(4,5)1(6)7/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,26,27,30);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 563.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137292522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).