1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one

C26H19F5N6O2 — CID 155371863

About 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one

1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one (PubChem CID 155371863) has the molecular formula C26H19F5N6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one
• PubChem CID: 155371863
• Molecular Formula: C26H19F5N6O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.15
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2[C@H]1CCC(N2CC=CC2=O)C1
• InChI: InChI=1S/C26H19F5N6O2/c27-16-9-14(39-24-21(30)17(28)10-18(29)22(24)31)5-6-15(16)23-20-25(32)33-11-34-26(20)37(35-23)13-4-3-12(8-13)36-7-1-2-19(36)38/h1-2,5-6,9-13H,3-4,7-8H2,(H2,32,33,34)/t12?,13-/m0/s1
• InChIKey: WPFIRESKZSNPDL-ABLWVSNPSA-N
• XLogP: 5.06
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	5.06
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-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one (CID 155371863) is 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2[C@H]1CCC(N2CC=CC2=O)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one?

The InChIKey is WPFIRESKZSNPDL-ABLWVSNPSA-N. The full InChI is InChI=1S/C26H19F5N6O2/c27-16-9-14(39-24-21(30)17(28)10-18(29)22(24)31)5-6-15(16)23-20-25(32)33-11-34-26(20)37(35-23)13-4-3-12(8-13)36-7-1-2-19(36)38/h1-2,5-6,9-13H,3-4,7-8H2,(H2,32,33,34)/t12?,13-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one?

1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one has a molecular weight of 542.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one is sourced from PubChem (CID 155371863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).