(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide

C27H23F5N8O3 — CID 121472030

IUPAC(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)/C=C/CNC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H23F5N8O3/c1-34-19(41)3-2-7-35-27(42)39-8-6-13(11-39)40-26-20(25(33)36-12-37-26)23(38-40)15-5-4-14(9-16(15)28)43-24-21(31)17(29)10-18(30)22(24)32/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,34,41)(H,35,42)(H2,33,36,37)/b3-2+/t13-/m1/s1
InChIKeyTXIPZTNQXRUDQH-YWVDXFKGSA-N
MW602.52 g/mol
LogP3.82
Rot. Bonds7

About (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide

(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide (PubChem CID 121472030) has the molecular formula C27H23F5N8O3 and a molecular weight of 602.52 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide
PubChem CID121472030
Molecular FormulaC27H23F5N8O3
Molecular Weight602.52 g/mol
Exact Mass602.18
IUPAC Name(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)/C=C/CNC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H23F5N8O3/c1-34-19(41)3-2-7-35-27(42)39-8-6-13(11-39)40-26-20(25(33)36-12-37-26)23(38-40)15-5-4-14(9-16(15)28)43-24-21(31)17(29)10-18(30)22(24)32/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,34,41)(H,35,42)(H2,33,36,37)/b3-2+/t13-/m1/s1
InChIKeyTXIPZTNQXRUDQH-YWVDXFKGSA-N
XLogP3.82
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide (CID 121472030) is (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide is CNC(=O)/C=C/CNC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide?
The InChIKey is TXIPZTNQXRUDQH-YWVDXFKGSA-N. The full InChI is InChI=1S/C27H23F5N8O3/c1-34-19(41)3-2-7-35-27(42)39-8-6-13(11-39)40-26-20(25(33)36-12-37-26)23(38-40)15-5-4-14(9-16(15)28)43-24-21(31)17(29)10-18(30)22(24)32/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,34,41)(H,35,42)(H2,33,36,37)/b3-2+/t13-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide?
(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide has a molecular weight of 602.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 121472030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).