N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide

C50H55FN12O6S — CID 156515734

About N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide

N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide (PubChem CID 156515734) has the molecular formula C50H55FN12O6S and a molecular weight of 971.13 g/mol. Its IUPAC name is N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide
• PubChem CID: 156515734
• Molecular Formula: C50H55FN12O6S
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.41
• IUPAC Name: N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide
• SMILES: C=C(NC(=O)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(CCCC(=O)N5CCC(Oc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)c(F)c2n1)S/C=C\N
• InChI: InChI=1S/C50H55FN12O6S/c1-31(70-26-17-52)55-49(67)47(46-38-6-3-19-61(38)30-54-46)63-28-33-9-11-35(44(51)45(33)57-63)32-10-13-41(53-27-32)59-24-22-58(23-25-59)18-4-8-43(65)60-20-15-34(16-21-60)69-40-7-2-5-36-37(40)29-62(50(36)68)39-12-14-42(64)56-48(39)66/h2,5,7,9-11,13,17,26-28,30,34,39,47H,1,3-4,6,8,12,14-16,18-25,29,52H2,(H,55,67)(H,56,64,66)/b26-17-
• InChIKey: VECGUQPRINFBTF-ONUIUJJFSA-N
• XLogP: 4.45
• TPSA: 206.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide?

The IUPAC name of N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide (CID 156515734) is N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide.

What is the SMILES notation for N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide?

The canonical SMILES for N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide is C=C(NC(=O)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(CCCC(=O)N5CCC(Oc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)c(F)c2n1)S/C=C\N.

What is the InChIKey of N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide?

The InChIKey is VECGUQPRINFBTF-ONUIUJJFSA-N. The full InChI is InChI=1S/C50H55FN12O6S/c1-31(70-26-17-52)55-49(67)47(46-38-6-3-19-61(38)30-54-46)63-28-33-9-11-35(44(51)45(33)57-63)32-10-13-41(53-27-32)59-24-22-58(23-25-59)18-4-8-43(65)60-20-15-34(16-21-60)69-40-7-2-5-36-37(40)29-62(50(36)68)39-12-14-42(64)56-48(39)66/h2,5,7,9-11,13,17,26-28,30,34,39,47H,1,3-4,6,8,12,14-16,18-25,29,52H2,(H,55,67)(H,56,64,66)/b26-17-.

What are the key properties of N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide?

N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide has a molecular weight of 971.13 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]acetamide is sourced from PubChem (CID 156515734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).