(Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile

C29H24N8O3 — CID 118623184

About (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile

(Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile (PubChem CID 118623184) has the molecular formula C29H24N8O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 118623184
• Molecular Formula: C29H24N8O3
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.20
• IUPAC Name: (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1ncc[nH]1)C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)C1
• InChI: InChI=1S/C29H24N8O3/c30-17-19(16-25-31-13-14-32-25)29(38)37-15-11-20(18-37)34-28-26-24(10-12-33-27(26)35-36-28)40-23-8-6-22(7-9-23)39-21-4-2-1-3-5-21/h1-10,12-14,16,20H,11,15,18H2,(H,31,32)(H2,33,34,35,36)/b19-16-
• InChIKey: YGNFXOFMWNBPBV-MNDPQUGUSA-N
• XLogP: 4.89
• TPSA: 144.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile (CID 118623184) is (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/c1ncc[nH]1)C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)C1.

What is the InChIKey of (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The InChIKey is YGNFXOFMWNBPBV-MNDPQUGUSA-N. The full InChI is InChI=1S/C29H24N8O3/c30-17-19(16-25-31-13-14-32-25)29(38)37-15-11-20(18-37)34-28-26-24(10-12-33-27(26)35-36-28)40-23-8-6-22(7-9-23)39-21-4-2-1-3-5-21/h1-10,12-14,16,20H,11,15,18H2,(H,31,32)(H2,33,34,35,36)/b19-16-.

What are the key properties of (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?

(Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 532.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 118623184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).