1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H17F5N6O3S — CID 118494346

About 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118494346) has the molecular formula C23H17F5N6O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118494346
• Molecular Formula: C23H17F5N6O3S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.10
• IUPAC Name: 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H17F5N6O3S/c1-2-38(35,36)33-6-5-11(9-33)34-23-17(22(29)30-10-31-23)20(32-34)13-4-3-12(7-14(13)24)37-21-18(27)15(25)8-16(26)19(21)28/h2-4,7-8,10-11H,1,5-6,9H2,(H2,29,30,31)/t11-/m1/s1
• InChIKey: QKBXFLHSJNQHKV-LLVKDONJSA-N
• XLogP: 4.28
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118494346) is 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=CS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is QKBXFLHSJNQHKV-LLVKDONJSA-N. The full InChI is InChI=1S/C23H17F5N6O3S/c1-2-38(35,36)33-6-5-11(9-33)34-23-17(22(29)30-10-31-23)20(32-34)13-4-3-12(7-14(13)24)37-21-18(27)15(25)8-16(26)19(21)28/h2-4,7-8,10-11H,1,5-6,9H2,(H2,29,30,31)/t11-/m1/s1.

What are the key properties of 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 552.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118494346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).