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

C36H47FN6O5S — CID 146252153

IUPACtert-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
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]1c1ccc(F)cc1
InChIInChI=1S/C36H47FN6O5S/c1-7-18-40(32-24-31(32)26-10-12-27(37)13-11-26)19-8-9-28-25-43(29-14-16-30(17-15-29)49(46,47)39(5)6)34(44)33(38-28)41-20-22-42(23-21-41)35(45)48-36(2,3)4/h7,10-17,25,31-32H,1,8-9,18-24H2,2-6H3/t31-,32+/m0/s1
InChIKeyHBAQFRFGPAEJMK-AJQTZOPKSA-N
MW694.87 g/mol
LogP4.66
Rot. Bonds12

About 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

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 (PubChem CID 146252153) has the molecular formula C36H47FN6O5S and a molecular weight of 694.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146252153
Molecular FormulaC36H47FN6O5S
Molecular Weight694.87 g/mol
Exact Mass694.33
IUPAC Nametert-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
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]1c1ccc(F)cc1
InChIInChI=1S/C36H47FN6O5S/c1-7-18-40(32-24-31(32)26-10-12-27(37)13-11-26)19-8-9-28-25-43(29-14-16-30(17-15-29)49(46,47)39(5)6)34(44)33(38-28)41-20-22-42(23-21-41)35(45)48-36(2,3)4/h7,10-17,25,31-32H,1,8-9,18-24H2,2-6H3/t31-,32+/m0/s1
InChIKeyHBAQFRFGPAEJMK-AJQTZOPKSA-N
XLogP4.66
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is HBAQFRFGPAEJMK-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H47FN6O5S/c1-7-18-40(32-24-31(32)26-10-12-27(37)13-11-26)19-8-9-28-25-43(29-14-16-30(17-15-29)49(46,47)39(5)6)34(44)33(38-28)41-20-22-42(23-21-41)35(45)48-36(2,3)4/h7,10-17,25,31-32H,1,8-9,18-24H2,2-6H3/t31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 694.87 g/mol, XLogP of 4.66, 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-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146252153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).