(2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

C31H29FN8O4 — CID 90002219

About (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 90002219) has the molecular formula C31H29FN8O4 and a molecular weight of 596.62 g/mol. Its IUPAC name is (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 90002219
• Molecular Formula: C31H29FN8O4
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.23
• IUPAC Name: (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
• SMILES: N#C/C(=C\[C@@H]1CCCN1C(=O)O)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C31H29FN8O4/c32-25-15-23(44-22-8-2-1-3-9-22)10-11-24(25)27-26-28(34)35-18-36-29(26)40(37-27)17-21-7-5-12-38(21)30(41)19(16-33)14-20-6-4-13-39(20)31(42)43/h1-3,8-11,14-15,18,20-21H,4-7,12-13,17H2,(H,42,43)(H2,34,35,36)/b19-14+/t20-,21+/m0/s1
• InChIKey: PEXZRVWYYKKBCL-MTCGFMSASA-N
• XLogP: 4.59
• TPSA: 163.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 90002219) is (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is N#C/C(=C\[C@@H]1CCCN1C(=O)O)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The InChIKey is PEXZRVWYYKKBCL-MTCGFMSASA-N. The full InChI is InChI=1S/C31H29FN8O4/c32-25-15-23(44-22-8-2-1-3-9-22)10-11-24(25)27-26-28(34)35-18-36-29(26)40(37-27)17-21-7-5-12-38(21)30(41)19(16-33)14-20-6-4-13-39(20)31(42)43/h1-3,8-11,14-15,18,20-21H,4-7,12-13,17H2,(H,42,43)(H2,34,35,36)/b19-14+/t20-,21+/m0/s1.

What are the key properties of (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 596.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90002219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).