(E)-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]but-2-en-1-one

C25H19F5N6O2 — CID 118494394

IUPAC(E)-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]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H19F5N6O2/c1-2-3-18(37)35-7-6-12(10-35)36-25-19(24(31)32-11-33-25)22(34-36)14-5-4-13(8-15(14)26)38-23-20(29)16(27)9-17(28)21(23)30/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,31,32,33)/b3-2+/t12-/m1/s1
InChIKeyLWINSWRLVXDMHH-QAVQXKDTSA-N
MW530.46 g/mol
LogP4.91
Rot. Bonds5

About (E)-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]but-2-en-1-one

(E)-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]but-2-en-1-one (PubChem CID 118494394) has the molecular formula C25H19F5N6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is (E)-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]but-2-en-1-one.

Molecular Properties

Compound Name(E)-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]but-2-en-1-one
PubChem CID118494394
Molecular FormulaC25H19F5N6O2
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC Name(E)-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]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H19F5N6O2/c1-2-3-18(37)35-7-6-12(10-35)36-25-19(24(31)32-11-33-25)22(34-36)14-5-4-13(8-15(14)26)38-23-20(29)16(27)9-17(28)21(23)30/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,31,32,33)/b3-2+/t12-/m1/s1
InChIKeyLWINSWRLVXDMHH-QAVQXKDTSA-N
XLogP4.91
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-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]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-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]but-2-en-1-one?
The IUPAC name of (E)-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]but-2-en-1-one (CID 118494394) is (E)-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]but-2-en-1-one.
What is the SMILES notation for (E)-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]but-2-en-1-one?
The canonical SMILES for (E)-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]but-2-en-1-one is C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-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]but-2-en-1-one?
The InChIKey is LWINSWRLVXDMHH-QAVQXKDTSA-N. The full InChI is InChI=1S/C25H19F5N6O2/c1-2-3-18(37)35-7-6-12(10-35)36-25-19(24(31)32-11-33-25)22(34-36)14-5-4-13(8-15(14)26)38-23-20(29)16(27)9-17(28)21(23)30/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,31,32,33)/b3-2+/t12-/m1/s1.
What are the key properties of (E)-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]but-2-en-1-one?
(E)-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]but-2-en-1-one has a molecular weight of 530.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]but-2-en-1-one is sourced from PubChem (CID 118494394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).