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

C45H47FN10O4 — CID 171637079

IUPAC3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCN6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1
InChIInChI=1S/C45H47FN10O4/c46-38-25-36(50-40-8-11-42(57)51-45(40)59)7-10-41(38)55-21-19-54(20-22-55)18-17-53-15-13-31(14-16-53)30-60-37-27-48-44(49-28-37)35-6-2-4-33(24-35)29-56-43(58)12-9-39(52-56)34-5-1-3-32(23-34)26-47/h1-7,9-10,12,23-25,27-28,31,40,50H,8,11,13-22,29-30H2,(H,51,57,59)
InChIKeySEYKXXHXTUWASZ-UHFFFAOYSA-N
MW810.94 g/mol
LogP4.56
Rot. Bonds13

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

3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637079) has the molecular formula C45H47FN10O4 and a molecular weight of 810.94 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID171637079
Molecular FormulaC45H47FN10O4
Molecular Weight810.94 g/mol
Exact Mass810.38
IUPAC Name3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCN6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1
InChIInChI=1S/C45H47FN10O4/c46-38-25-36(50-40-8-11-42(57)51-45(40)59)7-10-41(38)55-21-19-54(20-22-55)18-17-53-15-13-31(14-16-53)30-60-37-27-48-44(49-28-37)35-6-2-4-33(24-35)29-56-43(58)12-9-39(52-56)34-5-1-3-32(23-34)26-47/h1-7,9-10,12,23-25,27-28,31,40,50H,8,11,13-22,29-30H2,(H,51,57,59)
InChIKeySEYKXXHXTUWASZ-UHFFFAOYSA-N
XLogP4.56
TPSA161.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.94
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637079) is 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCN6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is SEYKXXHXTUWASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN10O4/c46-38-25-36(50-40-8-11-42(57)51-45(40)59)7-10-41(38)55-21-19-54(20-22-55)18-17-53-15-13-31(14-16-53)30-60-37-27-48-44(49-28-37)35-6-2-4-33(24-35)29-56-43(58)12-9-39(52-56)34-5-1-3-32(23-34)26-47/h1-7,9-10,12,23-25,27-28,31,40,50H,8,11,13-22,29-30H2,(H,51,57,59).
What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 810.94 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).