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

C48H51FN12O6S — CID 175515875

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3c(OC4CCN(OCCCN5CCN(c6ccc(-c7ccc8cn(C(C(=O)Nc9nccs9)c9ncn%10c9CCC%10)nc8c7F)cn6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN12O6S/c49-41-33(9-7-31-27-61(55-42(31)41)44(46(64)54-48-50-15-25-68-48)43-36-5-2-17-58(36)29-52-43)30-8-11-39(51-26-30)57-22-20-56(21-23-57)16-3-24-66-59-18-13-32(14-19-59)67-38-6-1-4-34-35(38)28-60(47(34)65)37-10-12-40(62)53-45(37)63/h1,4,6-9,11,15,25-27,29,32,37,44H,2-3,5,10,12-14,16-24,28H2,(H,50,54,64)(H,53,62,63)
InChIKeyRNSAKHIABGYEBO-UHFFFAOYSA-N
MW943.08 g/mol
LogP4.81
Rot. Bonds14

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175515875) has the molecular formula C48H51FN12O6S and a molecular weight of 943.08 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID175515875
Molecular FormulaC48H51FN12O6S
Molecular Weight943.08 g/mol
Exact Mass942.38
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3c(OC4CCN(OCCCN5CCN(c6ccc(-c7ccc8cn(C(C(=O)Nc9nccs9)c9ncn%10c9CCC%10)nc8c7F)cn6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN12O6S/c49-41-33(9-7-31-27-61(55-42(31)41)44(46(64)54-48-50-15-25-68-48)43-36-5-2-17-58(36)29-52-43)30-8-11-39(51-26-30)57-22-20-56(21-23-57)16-3-24-66-59-18-13-32(14-19-59)67-38-6-1-4-34-35(38)28-60(47(34)65)37-10-12-40(62)53-45(37)63/h1,4,6-9,11,15,25-27,29,32,37,44H,2-3,5,10,12-14,16-24,28H2,(H,50,54,64)(H,53,62,63)
InChIKeyRNSAKHIABGYEBO-UHFFFAOYSA-N
XLogP4.81
TPSA185.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.08
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 175515875) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2Cc3c(OC4CCN(OCCCN5CCN(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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RNSAKHIABGYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51FN12O6S/c49-41-33(9-7-31-27-61(55-42(31)41)44(46(64)54-48-50-15-25-68-48)43-36-5-2-17-58(36)29-52-43)30-8-11-39(51-26-30)57-22-20-56(21-23-57)16-3-24-66-59-18-13-32(14-19-59)67-38-6-1-4-34-35(38)28-60(47(34)65)37-10-12-40(62)53-45(37)63/h1,4,6-9,11,15,25-27,29,32,37,44H,2-3,5,10,12-14,16-24,28H2,(H,50,54,64)(H,53,62,63).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 943.08 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 16 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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]piperidin-1-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175515875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).