5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide

C45H41FN10O6S — CID 156505514

About 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide

5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 156505514) has the molecular formula C45H41FN10O6S and a molecular weight of 868.95 g/mol. Its IUPAC name is 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
• PubChem CID: 156505514
• Molecular Formula: C45H41FN10O6S
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.29
• IUPAC Name: 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
• SMILES: O=C1CCC(Nc2ccc(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C45H41FN10O6S/c46-33-21-28(20-31-32(33)24-56(44(31)62)40(43(61)53-45-47-15-19-63-45)39-36-2-1-16-55(36)25-49-39)4-3-27-7-10-34(48-23-27)41(59)51-30-13-17-54(18-14-30)38(58)22-26-5-8-29(9-6-26)50-35-11-12-37(57)52-42(35)60/h5-10,15,19-21,23,25,30,35,40,50H,1-2,11-14,16-18,22,24H2,(H,51,59)(H,47,53,61)(H,52,57,60)
• InChIKey: WBMQYKJKENFDGS-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 200.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (CID 156505514) is 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is O=C1CCC(Nc2ccc(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)cc2)C(=O)N1.

What is the InChIKey of 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?

The InChIKey is WBMQYKJKENFDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41FN10O6S/c46-33-21-28(20-31-32(33)24-56(44(31)62)40(43(61)53-45-47-15-19-63-45)39-36-2-1-16-55(36)25-49-39)4-3-27-7-10-34(48-23-27)41(59)51-30-13-17-54(18-14-30)38(58)22-26-5-8-29(9-6-26)50-35-11-12-37(57)52-42(35)60/h5-10,15,19-21,23,25,30,35,40,50H,1-2,11-14,16-18,22,24H2,(H,51,59)(H,47,53,61)(H,52,57,60).

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

5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 868.95 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]-N-[1-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156505514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).