2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile

C31H30F3N7O3 — CID 90001399

About 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile

2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile (PubChem CID 90001399) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
• PubChem CID: 90001399
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
• SMILES: CCOC(C)(C)C=C(C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C31H30F3N7O3/c1-4-43-31(2,3)14-18(15-35)30(42)40-12-6-7-19(40)16-41-29-25(28(36)37-17-38-29)27(39-41)21-11-10-20(13-23(21)33)44-24-9-5-8-22(32)26(24)34/h5,8-11,13-14,17,19H,4,6-7,12,16H2,1-3H3,(H2,36,37,38)/t19-/m0/s1
• InChIKey: BKCICBNLQFMNEZ-IBGZPJMESA-N
• XLogP: 5.54
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.54
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 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile (CID 90001399) is 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile.

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

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

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

The InChIKey is BKCICBNLQFMNEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-4-43-31(2,3)14-18(15-35)30(42)40-12-6-7-19(40)16-41-29-25(28(36)37-17-38-29)27(39-41)21-11-10-20(13-23(21)33)44-24-9-5-8-22(32)26(24)34/h5,8-11,13-14,17,19H,4,6-7,12,16H2,1-3H3,(H2,36,37,38)/t19-/m0/s1.

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

2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile has a molecular weight of 605.62 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile is sourced from PubChem (CID 90001399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).