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]-N-(1,3-thiazol-2-yl)acetamide

C49H51FN12O6S — CID 156505503

IUPAC2-(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]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3c(OC4CCN(C(=O)CCCN5CCN(c6ccc(-c7ccc8cn(C(C(=O)Nc9nccs9)c9ncn%10c9CCC%10)nc8c7F)cn6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C49H51FN12O6S/c50-42-33(10-8-31-27-62(56-43(31)42)45(47(66)55-49-51-16-25-69-49)44-36-5-2-18-60(36)29-53-44)30-9-12-39(52-26-30)58-23-21-57(22-24-58)17-3-7-41(64)59-19-14-32(15-20-59)68-38-6-1-4-34-35(38)28-61(48(34)67)37-11-13-40(63)54-46(37)65/h1,4,6,8-10,12,16,25-27,29,32,37,45H,2-3,5,7,11,13-15,17-24,28H2,(H,51,55,66)(H,54,63,65)
InChIKeyPJLAAWIFWHCTKT-UHFFFAOYSA-N
MW955.09 g/mol
LogP4.80
Rot. Bonds13

About 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]-N-(1,3-thiazol-2-yl)acetamide

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]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505503) has the molecular formula C49H51FN12O6S and a molecular weight of 955.09 g/mol. Its IUPAC name is 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]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(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]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505503
Molecular FormulaC49H51FN12O6S
Molecular Weight955.09 g/mol
Exact Mass954.38
IUPAC Name2-(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]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3c(OC4CCN(C(=O)CCCN5CCN(c6ccc(-c7ccc8cn(C(C(=O)Nc9nccs9)c9ncn%10c9CCC%10)nc8c7F)cn6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C49H51FN12O6S/c50-42-33(10-8-31-27-62(56-43(31)42)45(47(66)55-49-51-16-25-69-49)44-36-5-2-18-60(36)29-53-44)30-9-12-39(52-26-30)58-23-21-57(22-24-58)17-3-7-41(64)59-19-14-32(15-20-59)68-38-6-1-4-34-35(38)28-61(48(34)67)37-11-13-40(63)54-46(37)65/h1,4,6,8-10,12,16,25-27,29,32,37,45H,2-3,5,7,11,13-15,17-24,28H2,(H,51,55,66)(H,54,63,65)
InChIKeyPJLAAWIFWHCTKT-UHFFFAOYSA-N
XLogP4.80
TPSA193.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.09
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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]-N-(1,3-thiazol-2-yl)acetamide (CID 156505503) is 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]-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-[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]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 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]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2Cc3c(OC4CCN(C(=O)CCCN5CCN(c6ccc(-c7ccc8cn(C(C(=O)Nc9nccs9)c9ncn%10c9CCC%10)nc8c7F)cn6)CC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 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]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PJLAAWIFWHCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51FN12O6S/c50-42-33(10-8-31-27-62(56-43(31)42)45(47(66)55-49-51-16-25-69-49)44-36-5-2-18-60(36)29-53-44)30-9-12-39(52-26-30)58-23-21-57(22-24-58)17-3-7-41(64)59-19-14-32(15-20-59)68-38-6-1-4-34-35(38)28-61(48(34)67)37-11-13-40(63)54-46(37)65/h1,4,6,8-10,12,16,25-27,29,32,37,45H,2-3,5,7,11,13-15,17-24,28H2,(H,51,55,66)(H,54,63,65).
What are the key properties of 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]-N-(1,3-thiazol-2-yl)acetamide?
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]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 955.09 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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-[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]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).