(E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile

C33H34F3N7O3 — CID 126604344

About (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile

(E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile (PubChem CID 126604344) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 g/mol. Its IUPAC name is (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile
• PubChem CID: 126604344
• Molecular Formula: C33H34F3N7O3
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.27
• IUPAC Name: (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile
• SMILES: CCOC(C)(C)CC/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C33H34F3N7O3/c1-4-45-33(2,3)14-6-8-20(17-37)32(44)42-15-7-9-21(42)18-43-31-27(30(38)39-19-40-31)29(41-43)23-13-12-22(16-25(23)35)46-26-11-5-10-24(34)28(26)36/h5,8,10-13,16,19,21H,4,6-7,9,14-15,18H2,1-3H3,(H2,38,39,40)/b20-8+/t21-/m1/s1
• InChIKey: JFMNDFARXJAUPQ-UHYAINTBSA-N
• XLogP: 6.32
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
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 (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile?

The IUPAC name of (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile (CID 126604344) is (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile.

What is the SMILES notation for (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile?

The canonical SMILES for (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile is CCOC(C)(C)CC/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21.

What is the InChIKey of (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile?

The InChIKey is JFMNDFARXJAUPQ-UHYAINTBSA-N. The full InChI is InChI=1S/C33H34F3N7O3/c1-4-45-33(2,3)14-6-8-20(17-37)32(44)42-15-7-9-21(42)18-43-31-27(30(38)39-19-40-31)29(41-43)23-13-12-22(16-25(23)35)46-26-11-5-10-24(34)28(26)36/h5,8,10-13,16,19,21H,4,6-7,9,14-15,18H2,1-3H3,(H2,38,39,40)/b20-8+/t21-/m1/s1.

What are the key properties of (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile?

(E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile has a molecular weight of 633.68 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-6-ethoxy-6-methylhept-2-enenitrile is sourced from PubChem (CID 126604344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).