N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one

C24H28BrF2N5O2S — CID 145153462

IUPACN-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one
SMILESC=C/C=C(NC(=O)c1csc2ncc(N3CC4CCC3CN4)nc12)\C(Br)=C/C.CC(=O)C(C)(F)F
InChIInChI=1S/C20H22BrN5OS.C4H6F2O/c1-3-5-16(15(21)4-2)24-19(27)14-11-28-20-18(14)25-17(9-23-20)26-10-12-6-7-13(26)8-22-12;1-3(7)4(2,5)6/h3-5,9,11-13,22H,1,6-8,10H2,2H3,(H,24,27);1-2H3/b15-4+,16-5+;
InChIKeyBGSSCXAOXCKGLU-HMHGLBACSA-N
MW568.49 g/mol
LogP4.96
Rot. Bonds6

About N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one

N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one (PubChem CID 145153462) has the molecular formula C24H28BrF2N5O2S and a molecular weight of 568.49 g/mol. Its IUPAC name is N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one.

Molecular Properties

Compound NameN-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one
PubChem CID145153462
Molecular FormulaC24H28BrF2N5O2S
Molecular Weight568.49 g/mol
Exact Mass567.11
IUPAC NameN-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one
SMILESC=C/C=C(NC(=O)c1csc2ncc(N3CC4CCC3CN4)nc12)\C(Br)=C/C.CC(=O)C(C)(F)F
InChIInChI=1S/C20H22BrN5OS.C4H6F2O/c1-3-5-16(15(21)4-2)24-19(27)14-11-28-20-18(14)25-17(9-23-20)26-10-12-6-7-13(26)8-22-12;1-3(7)4(2,5)6/h3-5,9,11-13,22H,1,6-8,10H2,2H3,(H,24,27);1-2H3/b15-4+,16-5+;
InChIKeyBGSSCXAOXCKGLU-HMHGLBACSA-N
XLogP4.96
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one 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-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one?
The IUPAC name of N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one (CID 145153462) is N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one.
What is the SMILES notation for N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one?
The canonical SMILES for N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one is C=C/C=C(NC(=O)c1csc2ncc(N3CC4CCC3CN4)nc12)\C(Br)=C/C.CC(=O)C(C)(F)F.
What is the InChIKey of N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one?
The InChIKey is BGSSCXAOXCKGLU-HMHGLBACSA-N. The full InChI is InChI=1S/C20H22BrN5OS.C4H6F2O/c1-3-5-16(15(21)4-2)24-19(27)14-11-28-20-18(14)25-17(9-23-20)26-10-12-6-7-13(26)8-22-12;1-3(7)4(2,5)6/h3-5,9,11-13,22H,1,6-8,10H2,2H3,(H,24,27);1-2H3/b15-4+,16-5+;.
What are the key properties of N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one?
N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one has a molecular weight of 568.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one is sourced from PubChem (CID 145153462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).