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

C23H16F6N6O2 — CID 118494393

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

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone (PubChem CID 118494393) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
• PubChem CID: 118494393
• Molecular Formula: C23H16F6N6O2
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.12
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2[C@@H]1CCN(C(=O)CF)C1
• InChI: InChI=1S/C23H16F6N6O2/c24-7-16(36)34-4-3-10(8-34)35-23-17(22(30)31-9-32-23)20(33-35)12-2-1-11(5-13(12)25)37-21-18(28)14(26)6-15(27)19(21)29/h1-2,5-6,9-10H,3-4,7-8H2,(H2,30,31,32)/t10-/m1/s1
• InChIKey: ZUUJTNDZIBMMRN-SNVBAGLBSA-N
• XLogP: 4.31
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone (CID 118494393) is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone.

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

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2[C@@H]1CCN(C(=O)CF)C1.

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

The InChIKey is ZUUJTNDZIBMMRN-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H16F6N6O2/c24-7-16(36)34-4-3-10(8-34)35-23-17(22(30)31-9-32-23)20(33-35)12-2-1-11(5-13(12)25)37-21-18(28)14(26)6-15(27)19(21)29/h1-2,5-6,9-10H,3-4,7-8H2,(H2,30,31,32)/t10-/m1/s1.

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

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone has a molecular weight of 522.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 118494393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).