2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione

C37H34FN9O4 — CID 146410545

About 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione (PubChem CID 146410545) has the molecular formula C37H34FN9O4 and a molecular weight of 687.74 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione
• PubChem CID: 146410545
• Molecular Formula: C37H34FN9O4
• Molecular Weight: 687.74 g/mol
• Exact Mass: 687.27
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C37H34FN9O4/c38-22-5-1-4-21(16-22)29-7-3-15-46(29)31(39)12-13-32-40-18-28(42-32)27-6-2-8-33(43-27)45-19-24(20-45)41-23-9-10-25-26(17-23)37(51)47(36(25)50)30-11-14-34(48)44-35(30)49/h1-2,4-6,8-10,12-13,16-18,24,29-30,39,41H,3,7,11,14-15,19-20H2,(H,40,42)(H,44,48,49)/b13-12-,39-31-
• InChIKey: TYUYTKHHVQHZDF-BJGATSPESA-N
• XLogP: 4.14
• TPSA: 167.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.74
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione (CID 146410545) is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione?

The InChIKey is TYUYTKHHVQHZDF-BJGATSPESA-N. The full InChI is InChI=1S/C37H34FN9O4/c38-22-5-1-4-21(16-22)29-7-3-15-46(29)31(39)12-13-32-40-18-28(42-32)27-6-2-8-33(43-27)45-19-24(20-45)41-23-9-10-25-26(17-23)37(51)47(36(25)50)30-11-14-34(48)44-35(30)49/h1-2,4-6,8-10,12-13,16-18,24,29-30,39,41H,3,7,11,14-15,19-20H2,(H,40,42)(H,44,48,49)/b13-12-,39-31-.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione has a molecular weight of 687.74 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).