N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C39H44F3N7O8S — CID 118074414

IUPACN-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCCOCCOCCCNC(=O)[C@@H](CC(=O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C39H44F3N7O8S/c1-3-19-55-22-23-56-20-6-17-44-35(52)30(45-34(51)27-10-12-28(13-11-27)38(46-47-38)39(40,41)42)25-33(50)49-36(53)31(58-37(49)54)24-26-8-14-29(15-9-26)57-21-18-48(2)32-7-4-5-16-43-32/h4-5,7-16,30-31H,3,6,17-25H2,1-2H3,(H,44,52)(H,45,51)/t30-,31?/m1/s1
InChIKeyFBLZYNGODLLZKB-PBBFAOSKSA-N
MW827.88 g/mol
LogP5.05
Rot. Bonds22

About N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 118074414) has the molecular formula C39H44F3N7O8S and a molecular weight of 827.88 g/mol. Its IUPAC name is N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID118074414
Molecular FormulaC39H44F3N7O8S
Molecular Weight827.88 g/mol
Exact Mass827.29
IUPAC NameN-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCCOCCOCCCNC(=O)[C@@H](CC(=O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C39H44F3N7O8S/c1-3-19-55-22-23-56-20-6-17-44-35(52)30(45-34(51)27-10-12-28(13-11-27)38(46-47-38)39(40,41)42)25-33(50)49-36(53)31(58-37(49)54)24-26-8-14-29(15-9-26)57-21-18-48(2)32-7-4-5-16-43-32/h4-5,7-16,30-31H,3,6,17-25H2,1-2H3,(H,44,52)(H,45,51)/t30-,31?/m1/s1
InChIKeyFBLZYNGODLLZKB-PBBFAOSKSA-N
XLogP5.05
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide 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 N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 118074414) is N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCCOCCOCCCNC(=O)[C@@H](CC(=O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is FBLZYNGODLLZKB-PBBFAOSKSA-N. The full InChI is InChI=1S/C39H44F3N7O8S/c1-3-19-55-22-23-56-20-6-17-44-35(52)30(45-34(51)27-10-12-28(13-11-27)38(46-47-38)39(40,41)42)25-33(50)49-36(53)31(58-37(49)54)24-26-8-14-29(15-9-26)57-21-18-48(2)32-7-4-5-16-43-32/h4-5,7-16,30-31H,3,6,17-25H2,1-2H3,(H,44,52)(H,45,51)/t30-,31?/m1/s1.
What are the key properties of N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 827.88 g/mol, XLogP of 5.05, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxo-1-[3-(2-propoxyethoxy)propylamino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 118074414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).