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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea

C42H45FN12O6 — CID 169161577

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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H45FN12O6/c43-30-21-27(47-42(60)48-31-23-44-33-14-15-46-55(33)38(31)25-6-4-5-7-25)22-45-37(30)39-50-35(61-51-39)8-2-1-3-9-36(57)53-18-16-52(17-19-53)28-10-11-29-26(20-28)24-54(41(29)59)32-12-13-34(56)49-40(32)58/h10-11,14-15,20-23,25,32H,1-9,12-13,16-19,24H2,(H2,47,48,60)(H,49,56,58)
InChIKeyNFCJTNOQBFYRMW-UHFFFAOYSA-N
MW832.90 g/mol
LogP4.83
Rot. Bonds12

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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (PubChem CID 169161577) has the molecular formula C42H45FN12O6 and a molecular weight of 832.90 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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
PubChem CID169161577
Molecular FormulaC42H45FN12O6
Molecular Weight832.90 g/mol
Exact Mass832.36
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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H45FN12O6/c43-30-21-27(47-42(60)48-31-23-44-33-14-15-46-55(33)38(31)25-6-4-5-7-25)22-45-37(30)39-50-35(61-51-39)8-2-1-3-9-36(57)53-18-16-52(17-19-53)28-10-11-29-26(20-28)24-54(41(29)59)32-12-13-34(56)49-40(32)58/h10-11,14-15,20-23,25,32H,1-9,12-13,16-19,24H2,(H2,47,48,60)(H,49,56,58)
InChIKeyNFCJTNOQBFYRMW-UHFFFAOYSA-N
XLogP4.83
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.90
LogP ≤ 54.83
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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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-[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-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (CID 169161577) 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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The InChIKey is NFCJTNOQBFYRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN12O6/c43-30-21-27(47-42(60)48-31-23-44-33-14-15-46-55(33)38(31)25-6-4-5-7-25)22-45-37(30)39-50-35(61-51-39)8-2-1-3-9-36(57)53-18-16-52(17-19-53)28-10-11-29-26(20-28)24-54(41(29)59)32-12-13-34(56)49-40(32)58/h10-11,14-15,20-23,25,32H,1-9,12-13,16-19,24H2,(H2,47,48,60)(H,49,56,58).
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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea has a molecular weight of 832.90 g/mol, XLogP of 4.83, 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-[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-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 169161577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).