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

C43H47F3N12O5 — CID 169161828

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6C(F)(F)F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H47F3N12O5/c44-43(45,46)31-22-28(50-42(62)51-32-24-47-34-14-15-49-58(34)38(32)26-7-4-5-8-26)23-48-37(31)39-53-36(63-54-39)9-3-1-2-6-16-55-17-19-56(20-18-55)29-10-11-30-27(21-29)25-57(41(30)61)33-12-13-35(59)52-40(33)60/h10-11,14-15,21-24,26,33H,1-9,12-13,16-20,25H2,(H2,50,51,62)(H,52,59,60)
InChIKeyOIRDVWVDEJCEEH-UHFFFAOYSA-N
MW868.92 g/mol
LogP6.18
Rot. Bonds13

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

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 169161828) has the molecular formula C43H47F3N12O5 and a molecular weight of 868.92 g/mol. Its IUPAC name is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID169161828
Molecular FormulaC43H47F3N12O5
Molecular Weight868.92 g/mol
Exact Mass868.37
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6C(F)(F)F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H47F3N12O5/c44-43(45,46)31-22-28(50-42(62)51-32-24-47-34-14-15-49-58(34)38(32)26-7-4-5-8-26)23-48-37(31)39-53-36(63-54-39)9-3-1-2-6-16-55-17-19-56(20-18-55)29-10-11-30-27(21-29)25-57(41(30)61)33-12-13-35(59)52-40(33)60/h10-11,14-15,21-24,26,33H,1-9,12-13,16-20,25H2,(H2,50,51,62)(H,52,59,60)
InChIKeyOIRDVWVDEJCEEH-UHFFFAOYSA-N
XLogP6.18
TPSA196.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.92
LogP ≤ 56.18
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-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea (CID 169161828) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(CCCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6C(F)(F)F)no5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is OIRDVWVDEJCEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N12O5/c44-43(45,46)31-22-28(50-42(62)51-32-24-47-34-14-15-49-58(34)38(32)26-7-4-5-8-26)23-48-37(31)39-53-36(63-54-39)9-3-1-2-6-16-55-17-19-56(20-18-55)29-10-11-30-27(21-29)25-57(41(30)61)33-12-13-35(59)52-40(33)60/h10-11,14-15,21-24,26,33H,1-9,12-13,16-20,25H2,(H2,50,51,62)(H,52,59,60).
What are the key properties of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 868.92 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 169161828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).