tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C37H51FN6O5S — CID 146251962

IUPACtert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C37H51FN6O5S/c1-8-19-41(32-25-31(32)37(5)17-15-27(38)16-18-37)20-9-10-28-26-44(29-11-13-30(14-12-29)50(47,48)40(6)7)34(45)33(39-28)42-21-23-43(24-22-42)35(46)49-36(2,3)4/h8,11-17,26,31-32H,1,9-10,18-25H2,2-7H3/t31-,32-,37?/m1/s1
InChIKeyKQZBXDYPZZNGRJ-CFYXKUTRSA-N
MW710.92 g/mol
LogP5.17
Rot. Bonds12

About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251962) has the molecular formula C37H51FN6O5S and a molecular weight of 710.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251962
Molecular FormulaC37H51FN6O5S
Molecular Weight710.92 g/mol
Exact Mass710.36
IUPAC Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C37H51FN6O5S/c1-8-19-41(32-25-31(32)37(5)17-15-27(38)16-18-37)20-9-10-28-26-44(29-11-13-30(14-12-29)50(47,48)40(6)7)34(45)33(39-28)42-21-23-43(24-22-42)35(46)49-36(2,3)4/h8,11-17,26,31-32H,1,9-10,18-25H2,2-7H3/t31-,32-,37?/m1/s1
InChIKeyKQZBXDYPZZNGRJ-CFYXKUTRSA-N
XLogP5.17
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242920
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242962
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242979
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243000
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243006
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243017
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243077
4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146251858
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146252153
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 153362971
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 156676869
4-[5-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 160564908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251962) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate is C=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is KQZBXDYPZZNGRJ-CFYXKUTRSA-N. The full InChI is InChI=1S/C37H51FN6O5S/c1-8-19-41(32-25-31(32)37(5)17-15-27(38)16-18-37)20-9-10-28-26-44(29-11-13-30(14-12-29)50(47,48)40(6)7)34(45)33(39-28)42-21-23-43(24-22-42)35(46)49-36(2,3)4/h8,11-17,26,31-32H,1,9-10,18-25H2,2-7H3/t31-,32-,37?/m1/s1.
What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 710.92 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).