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

C25H18F6N6O2 — CID 155371859

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

1-[(3R)-3-[[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 155371859) has the molecular formula C25H18F6N6O2 and a molecular weight of 548.45 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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one.

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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 155371859
• Molecular Formula: C25H18F6N6O2
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[(3R)-3-[[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@@H](Cn2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H18F6N6O2/c1-11(26)25(38)36-5-4-12(8-36)9-37-24-18(23(32)33-10-34-24)21(35-37)14-3-2-13(6-15(14)27)39-22-19(30)16(28)7-17(29)20(22)31/h2-3,6-7,10,12H,1,4-5,8-9H2,(H2,32,33,34)/t12-/m1/s1
• InChIKey: OBJVRHVNFCKKPA-GFCCVEGCSA-N
• XLogP: 4.89
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?

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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one (CID 155371859) is 1-[(3R)-3-[[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one.

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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?

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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H](Cn2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is OBJVRHVNFCKKPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H18F6N6O2/c1-11(26)25(38)36-5-4-12(8-36)9-37-24-18(23(32)33-10-34-24)21(35-37)14-3-2-13(6-15(14)27)39-22-19(30)16(28)7-17(29)20(22)31/h2-3,6-7,10,12H,1,4-5,8-9H2,(H2,32,33,34)/t12-/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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(3R)-3-[[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 548.45 g/mol, XLogP of 4.89, 6 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]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 155371859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).