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

C24H24F4N6O5 — CID 137314334

About 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

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 (PubChem CID 137314334) has the molecular formula C24H24F4N6O5 and a molecular weight of 552.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137314334
• Molecular Formula: C24H24F4N6O5
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.17
• IUPAC Name: 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
• SMILES: CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)cc2F)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23FN6O3.C2HF3O2/c1-13(28-11-16(12-28)32-19-3-2-14(9-24)8-18(19)23)20-26-21-17(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15;3-2(4,5)1(6)7/h2-3,8,10,13,15-16H,4-7,11-12H2,1H3,(H,26,27,30);(H,6,7)
• InChIKey: LFDNXZPAFBNKCN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 146.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)cc2F)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is LFDNXZPAFBNKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3.C2HF3O2/c1-13(28-11-16(12-28)32-19-3-2-14(9-24)8-18(19)23)20-26-21-17(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15;3-2(4,5)1(6)7/h2-3,8,10,13,15-16H,4-7,11-12H2,1H3,(H,26,27,30);(H,6,7).

What are the key properties of 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?

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 has a molecular weight of 552.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137314334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).