2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C47H46FN9O6S — CID 156798634

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156798634) has the molecular formula C47H46FN9O6S and a molecular weight of 884.01 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156798634
• Molecular Formula: C47H46FN9O6S
• Molecular Weight: 884.01 g/mol
• Exact Mass: 883.33
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CC/C(=N/c2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)C4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C47H46FN9O6S/c48-37-23-31(22-35-36(37)25-57(46(35)62)43(45(61)53-47-49-16-21-64-47)42-39-2-1-17-56(39)27-50-42)29-5-9-33(10-6-29)63-34-15-20-55(24-34)41(59)26-54-18-13-30(14-19-54)28-3-7-32(8-4-28)51-38-11-12-40(58)52-44(38)60/h3-10,16,21-23,27,30,34,43H,1-2,11-15,17-20,24-26H2,(H,49,53,61)(H,52,58,60)/b51-38-
• InChIKey: CALRWPRWXZKYIW-LZADWSDZSA-N
• XLogP: 5.80
• TPSA: 171.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156798634) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CC/C(=N/c2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)C4)CC3)cc2)C(=O)N1.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is CALRWPRWXZKYIW-LZADWSDZSA-N. The full InChI is InChI=1S/C47H46FN9O6S/c48-37-23-31(22-35-36(37)25-57(46(35)62)43(45(61)53-47-49-16-21-64-47)42-39-2-1-17-56(39)27-50-42)29-5-9-33(10-6-29)63-34-15-20-55(24-34)41(59)26-54-18-13-30(14-19-54)28-3-7-32(8-4-28)51-38-11-12-40(58)52-44(38)60/h3-10,16,21-23,27,30,34,43H,1-2,11-15,17-20,24-26H2,(H,49,53,61)(H,52,58,60)/b51-38-.

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 884.01 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-ylidene)amino]phenyl]piperidin-1-yl]acetyl]pyrrolidin-3-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156798634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).