1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

C40H40ClFN12O6 — CID 169161667

IUPAC1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3c(Cl)cnn3c2C2CCCC2)cnc1-c1noc(CCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H40ClFN12O6/c1-21-15-23(46-40(59)47-28-20-44-36-26(41)19-45-54(36)34(28)22-5-2-3-6-22)18-43-33(21)35-49-32(60-50-35)7-4-10-51-11-13-52(14-12-51)30-17-25-24(16-27(30)42)38(57)53(39(25)58)29-8-9-31(55)48-37(29)56/h15-20,22,29H,2-14H2,1H3,(H2,46,47,59)(H,48,55,56)
InChIKeyCBKUFSSFGXMOLQ-UHFFFAOYSA-N
MW839.29 g/mol
LogP4.73
Rot. Bonds10

About 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161667) has the molecular formula C40H40ClFN12O6 and a molecular weight of 839.29 g/mol. Its IUPAC name is 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
PubChem CID169161667
Molecular FormulaC40H40ClFN12O6
Molecular Weight839.29 g/mol
Exact Mass838.29
IUPAC Name1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3c(Cl)cnn3c2C2CCCC2)cnc1-c1noc(CCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H40ClFN12O6/c1-21-15-23(46-40(59)47-28-20-44-36-26(41)19-45-54(36)34(28)22-5-2-3-6-22)18-43-33(21)35-49-32(60-50-35)7-4-10-51-11-13-52(14-12-51)30-17-25-24(16-27(30)42)38(57)53(39(25)58)29-8-9-31(55)48-37(29)56/h15-20,22,29H,2-14H2,1H3,(H2,46,47,59)(H,48,55,56)
InChIKeyCBKUFSSFGXMOLQ-UHFFFAOYSA-N
XLogP4.73
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.29
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-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-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The IUPAC name of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161667) is 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.
What is the SMILES notation for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The canonical SMILES for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3c(Cl)cnn3c2C2CCCC2)cnc1-c1noc(CCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The InChIKey is CBKUFSSFGXMOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClFN12O6/c1-21-15-23(46-40(59)47-28-20-44-36-26(41)19-45-54(36)34(28)22-5-2-3-6-22)18-43-33(21)35-49-32(60-50-35)7-4-10-51-11-13-52(14-12-51)30-17-25-24(16-27(30)42)38(57)53(39(25)58)29-8-9-31(55)48-37(29)56/h15-20,22,29H,2-14H2,1H3,(H2,46,47,59)(H,48,55,56).
What are the key properties of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 839.29 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).