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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide

C49H48FN11O7S — CID 156505535

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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 156505535) has the molecular formula C49H48FN11O7S and a molecular weight of 954.06 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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
• PubChem CID: 156505535
• Molecular Formula: C49H48FN11O7S
• Molecular Weight: 954.06 g/mol
• Exact Mass: 953.34
• 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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
• SMILES: O=C1CCC(Oc2ccc(N3CCN(CC(=O)N4CCC(NC(=O)c5ccc(C#Cc6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C49H48FN11O7S/c50-37-25-31(24-35-36(37)27-61(48(35)67)44(47(66)56-49-51-15-23-69-49)43-39-2-1-16-60(39)29-53-43)4-3-30-5-10-38(52-26-30)45(64)54-32-13-17-59(18-14-32)42(63)28-57-19-21-58(22-20-57)33-6-8-34(9-7-33)68-40-11-12-41(62)55-46(40)65/h5-10,15,23-26,29,32,40,44H,1-2,11-14,16-22,27-28H2,(H,54,64)(H,51,56,66)(H,55,62,65)
• InChIKey: QDNNMFOKTUOCRN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 204.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.06
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (CID 156505535) 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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is O=C1CCC(Oc2ccc(N3CCN(CC(=O)N4CCC(NC(=O)c5ccc(C#Cc6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?

The InChIKey is QDNNMFOKTUOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48FN11O7S/c50-37-25-31(24-35-36(37)27-61(48(35)67)44(47(66)56-49-51-15-23-69-49)43-39-2-1-16-60(39)29-53-43)4-3-30-5-10-38(52-26-30)45(64)54-32-13-17-59(18-14-32)42(63)28-57-19-21-58(22-20-57)33-6-8-34(9-7-33)68-40-11-12-41(62)55-46(40)65/h5-10,15,23-26,29,32,40,44H,1-2,11-14,16-22,27-28H2,(H,54,64)(H,51,56,66)(H,55,62,65).

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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 954.06 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156505535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).