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

C29H24F3N7O2 — CID 71471962

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

(Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 71471962) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 71471962
• Molecular Formula: C29H24F3N7O2
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#C/C(=C/C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C29H24F3N7O2/c30-21-4-1-5-22(31)26(21)41-19-8-9-20(23(32)12-19)25-24-27(34)35-15-36-28(24)39(37-25)14-18-3-2-10-38(18)29(40)17(13-33)11-16-6-7-16/h1,4-5,8-9,11-12,15-16,18H,2-3,6-7,10,14H2,(H2,34,35,36)/b17-11-/t18-/m1/s1
• InChIKey: WBPYSPBQYMHIEC-UWKDKTGGSA-N
• XLogP: 5.14
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 71471962) is (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

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

The canonical SMILES for (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C/C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2F)c2c(N)ncnc21.

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

The InChIKey is WBPYSPBQYMHIEC-UWKDKTGGSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c30-21-4-1-5-22(31)26(21)41-19-8-9-20(23(32)12-19)25-24-27(34)35-15-36-28(24)39(37-25)14-18-3-2-10-38(18)29(40)17(13-33)11-16-6-7-16/h1,4-5,8-9,11-12,15-16,18H,2-3,6-7,10,14H2,(H2,34,35,36)/b17-11-/t18-/m1/s1.

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

(Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 559.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 71471962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).