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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C45H46FN11O5S — CID 156798568

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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156798568) has the molecular formula C45H46FN11O5S and a molecular weight of 872.00 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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156798568
• Molecular Formula: C45H46FN11O5S
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.34
• 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]piperidin-4-yl]pyrazol-1-yl]-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(c5cnn(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)c5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C45H46FN11O5S/c46-35-21-32(20-33-34(35)24-56(44(33)62)41(43(61)52-45-47-13-19-63-45)40-37-2-1-14-55(37)26-48-40)57-23-30(22-49-57)29-11-17-54(18-12-29)39(59)25-53-15-9-28(10-16-53)27-3-5-31(6-4-27)50-36-7-8-38(58)51-42(36)60/h3-6,13,19-23,26,28-29,41H,1-2,7-12,14-18,24-25H2,(H,47,52,61)(H,51,58,60)/b50-36-
• InChIKey: VSNBYEWIZBCMEG-WFAFJODYSA-N
• XLogP: 5.04
• TPSA: 180.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156798568) 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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-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(c5cnn(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)c5)CC4)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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is VSNBYEWIZBCMEG-WFAFJODYSA-N. The full InChI is InChI=1S/C45H46FN11O5S/c46-35-21-32(20-33-34(35)24-56(44(33)62)41(43(61)52-45-47-13-19-63-45)40-37-2-1-14-55(37)26-48-40)57-23-30(22-49-57)29-11-17-54(18-12-29)39(59)25-53-15-9-28(10-16-53)27-3-5-31(6-4-27)50-36-7-8-38(58)51-42(36)60/h3-6,13,19-23,26,28-29,41H,1-2,7-12,14-18,24-25H2,(H,47,52,61)(H,51,58,60)/b50-36-.

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]piperidin-4-yl]pyrazol-1-yl]-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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 872.00 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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]piperidin-4-yl]pyrazol-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156798568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).