4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)

C35H32F10N8O8 — CID 86714523

About 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)

4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86714523) has the molecular formula C35H32F10N8O8 and a molecular weight of 882.67 g/mol. Its IUPAC name is 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 86714523
• Molecular Formula: C35H32F10N8O8
• Molecular Weight: 882.67 g/mol
• Exact Mass: 882.22
• IUPAC Name: 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(N)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29FN8O2.3C2HF3O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(37)16-38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20;3*3-2(4,5)1(6)7/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35);3*(H,6,7)/t19-;;;/m1.../s1
• InChIKey: RPMQRSBNEXEZSW-RGFWRHHQSA-N
• XLogP: 6.09
• TPSA: 260.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid) (CID 86714523) is 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid) is CC(C)(N)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is RPMQRSBNEXEZSW-RGFWRHHQSA-N. The full InChI is InChI=1S/C29H29FN8O2.3C2HF3O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(37)16-38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20;3*3-2(4,5)1(6)7/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35);3*(H,6,7)/t19-;;;/m1.../s1.

What are the key properties of 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)?

4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 882.67 g/mol, XLogP of 6.09, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86714523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).