3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C44H44ClFN8O5 — CID 167091175

IUPAC3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCN(c5ccc(F)c6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C44H44ClFN8O5/c1-44(2,30-21-28(24-47)22-31(45)23-30)29-3-5-33(6-4-29)59-26-32-11-14-48-43(49-32)53-15-12-27(13-16-53)25-51-17-19-52(20-18-51)35-8-7-34(46)38-39(35)42(58)54(41(38)57)36-9-10-37(55)50-40(36)56/h3-8,11,14,21-23,27,36H,9-10,12-13,15-20,25-26H2,1-2H3,(H,50,55,56)
InChIKeyRNBCDTINRRIBCH-UHFFFAOYSA-N
MW819.34 g/mol
LogP5.49
Rot. Bonds10

About 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091175) has the molecular formula C44H44ClFN8O5 and a molecular weight of 819.34 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID167091175
Molecular FormulaC44H44ClFN8O5
Molecular Weight819.34 g/mol
Exact Mass818.31
IUPAC Name3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCN(c5ccc(F)c6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C44H44ClFN8O5/c1-44(2,30-21-28(24-47)22-31(45)23-30)29-3-5-33(6-4-29)59-26-32-11-14-48-43(49-32)53-15-12-27(13-16-53)25-51-17-19-52(20-18-51)35-8-7-34(46)38-39(35)42(58)54(41(38)57)36-9-10-37(55)50-40(36)56/h3-8,11,14,21-23,27,36H,9-10,12-13,15-20,25-26H2,1-2H3,(H,50,55,56)
InChIKeyRNBCDTINRRIBCH-UHFFFAOYSA-N
XLogP5.49
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091175) is 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCN(c5ccc(F)c6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is RNBCDTINRRIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44ClFN8O5/c1-44(2,30-21-28(24-47)22-31(45)23-30)29-3-5-33(6-4-29)59-26-32-11-14-48-43(49-32)53-15-12-27(13-16-53)25-51-17-19-52(20-18-51)35-8-7-34(46)38-39(35)42(58)54(41(38)57)36-9-10-37(55)50-40(36)56/h3-8,11,14,21-23,27,36H,9-10,12-13,15-20,25-26H2,1-2H3,(H,50,55,56).
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 819.34 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).