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

C32H31F3N8O2 — CID 90001731

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

(E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile (PubChem CID 90001731) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile
• PubChem CID: 90001731
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile
• SMILES: CN1CCC(/C=C(\C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C32H31F3N8O2/c1-41-12-9-19(10-13-41)14-20(16-36)32(44)42-11-3-4-21(42)17-43-31-27(30(37)38-18-39-31)29(40-43)23-8-7-22(15-25(23)34)45-26-6-2-5-24(33)28(26)35/h2,5-8,14-15,18-19,21H,3-4,9-13,17H2,1H3,(H2,37,38,39)/b20-14+/t21-/m0/s1
• InChIKey: LHDIENGTWJSAQR-UKQGIEBLSA-N
• XLogP: 5.07
• TPSA: 126.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.07
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-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile (CID 90001731) is (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile is CN1CCC(/C=C(\C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)CC1.

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

The InChIKey is LHDIENGTWJSAQR-UKQGIEBLSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-41-12-9-19(10-13-41)14-20(16-36)32(44)42-11-3-4-21(42)17-43-31-27(30(37)38-18-39-31)29(40-43)23-8-7-22(15-25(23)34)45-26-6-2-5-24(33)28(26)35/h2,5-8,14-15,18-19,21H,3-4,9-13,17H2,1H3,(H2,37,38,39)/b20-14+/t21-/m0/s1.

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

(E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile has a molecular weight of 616.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-(1-methylpiperidin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 90001731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).