3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C43H43FN10O3 — CID 171637247

IUPAC3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1
InChIInChI=1S/C43H43FN10O3/c44-36-23-34(48-38-8-11-40(55)49-43(38)57)7-10-39(36)53-15-13-29(14-16-53)27-51-17-19-52(20-18-51)35-25-46-42(47-26-35)33-6-2-4-31(22-33)28-54-41(56)12-9-37(50-54)32-5-1-3-30(21-32)24-45/h1-7,9-10,12,21-23,25-26,29,38,48H,8,11,13-20,27-28H2,(H,49,55,57)
InChIKeyLYACSVVZKIAFBN-UHFFFAOYSA-N
MW766.88 g/mol
LogP4.68
Rot. Bonds10

About 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637247) has the molecular formula C43H43FN10O3 and a molecular weight of 766.88 g/mol. Its IUPAC name is 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID171637247
Molecular FormulaC43H43FN10O3
Molecular Weight766.88 g/mol
Exact Mass766.35
IUPAC Name3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1
InChIInChI=1S/C43H43FN10O3/c44-36-23-34(48-38-8-11-40(55)49-43(38)57)7-10-39(36)53-15-13-29(14-16-53)27-51-17-19-52(20-18-51)35-25-46-42(47-26-35)33-6-2-4-31(22-33)28-54-41(56)12-9-37(50-54)32-5-1-3-30(21-32)24-45/h1-7,9-10,12,21-23,25-26,29,38,48H,8,11,13-20,27-28H2,(H,49,55,57)
InChIKeyLYACSVVZKIAFBN-UHFFFAOYSA-N
XLogP4.68
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637247) is 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is LYACSVVZKIAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN10O3/c44-36-23-34(48-38-8-11-40(55)49-43(38)57)7-10-39(36)53-15-13-29(14-16-53)27-51-17-19-52(20-18-51)35-25-46-42(47-26-35)33-6-2-4-31(22-33)28-54-41(56)12-9-37(50-54)32-5-1-3-30(21-32)24-45/h1-7,9-10,12,21-23,25-26,29,38,48H,8,11,13-20,27-28H2,(H,49,55,57).
What are the key properties of 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 766.88 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).