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

C42H45F3N12O5 — CID 169161742

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6C(F)(F)F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H45F3N12O5/c43-42(44,45)30-21-27(49-41(61)50-31-23-46-33-13-14-48-57(33)37(31)25-6-3-4-7-25)22-47-36(30)38-52-35(62-53-38)8-2-1-5-15-54-16-18-55(19-17-54)28-9-10-29-26(20-28)24-56(40(29)60)32-11-12-34(58)51-39(32)59/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,49,50,61)(H,51,58,59)
InChIKeyZFCRNFNSNMFLAT-UHFFFAOYSA-N
MW854.89 g/mol
LogP5.79
Rot. Bonds12

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

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 169161742) has the molecular formula C42H45F3N12O5 and a molecular weight of 854.89 g/mol. Its IUPAC name is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID169161742
Molecular FormulaC42H45F3N12O5
Molecular Weight854.89 g/mol
Exact Mass854.36
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6C(F)(F)F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H45F3N12O5/c43-42(44,45)30-21-27(49-41(61)50-31-23-46-33-13-14-48-57(33)37(31)25-6-3-4-7-25)22-47-36(30)38-52-35(62-53-38)8-2-1-5-15-54-16-18-55(19-17-54)28-9-10-29-26(20-28)24-56(40(29)60)32-11-12-34(58)51-39(32)59/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,49,50,61)(H,51,58,59)
InChIKeyZFCRNFNSNMFLAT-UHFFFAOYSA-N
XLogP5.79
TPSA196.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.89
LogP ≤ 55.79
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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea (CID 169161742) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ZFCRNFNSNMFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N12O5/c43-42(44,45)30-21-27(49-41(61)50-31-23-46-33-13-14-48-57(33)37(31)25-6-3-4-7-25)22-47-36(30)38-52-35(62-53-38)8-2-1-5-15-54-16-18-55(19-17-54)28-9-10-29-26(20-28)24-56(40(29)60)32-11-12-34(58)51-39(32)59/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,49,50,61)(H,51,58,59).
What are the key properties of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 854.89 g/mol, XLogP of 5.79, 12 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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 169161742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).