1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C41H43F3N12O6 — CID 170193918

IUPAC1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)n3)c(C(F)(F)F)c2)cnc2ccnn12
InChIInChI=1S/C41H43F3N12O6/c1-23(2)36-29(21-45-31-12-13-47-56(31)36)49-40(61)48-25-19-28(41(42,43)44)35(46-20-25)37-51-33(62-52-37)6-4-3-5-7-34(58)54-16-14-53(15-17-54)26-8-9-27-24(18-26)22-55(39(27)60)30-10-11-32(57)50-38(30)59/h8-9,12-13,18-21,23,30H,3-7,10-11,14-17,22H2,1-2H3,(H2,48,49,61)(H,50,57,59)
InChIKeyVPGQIUMTVAZCST-UHFFFAOYSA-N
MW856.87 g/mol
LogP5.17
Rot. Bonds12

About 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 170193918) has the molecular formula C41H43F3N12O6 and a molecular weight of 856.87 g/mol. Its IUPAC name is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID170193918
Molecular FormulaC41H43F3N12O6
Molecular Weight856.87 g/mol
Exact Mass856.34
IUPAC Name1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)n3)c(C(F)(F)F)c2)cnc2ccnn12
InChIInChI=1S/C41H43F3N12O6/c1-23(2)36-29(21-45-31-12-13-47-56(31)36)49-40(61)48-25-19-28(41(42,43)44)35(46-20-25)37-51-33(62-52-37)6-4-3-5-7-34(58)54-16-14-53(15-17-54)26-8-9-27-24(18-26)22-55(39(27)60)30-10-11-32(57)50-38(30)59/h8-9,12-13,18-21,23,30H,3-7,10-11,14-17,22H2,1-2H3,(H2,48,49,61)(H,50,57,59)
InChIKeyVPGQIUMTVAZCST-UHFFFAOYSA-N
XLogP5.17
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.87
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 170193918) is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is CC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)n3)c(C(F)(F)F)c2)cnc2ccnn12.
What is the InChIKey of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is VPGQIUMTVAZCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N12O6/c1-23(2)36-29(21-45-31-12-13-47-56(31)36)49-40(61)48-25-19-28(41(42,43)44)35(46-20-25)37-51-33(62-52-37)6-4-3-5-7-34(58)54-16-14-53(15-17-54)26-8-9-27-24(18-26)22-55(39(27)60)30-10-11-32(57)50-38(30)59/h8-9,12-13,18-21,23,30H,3-7,10-11,14-17,22H2,1-2H3,(H2,48,49,61)(H,50,57,59).
What are the key properties of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 856.87 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 170193918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).