N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C23H19BrF3N3O4S — CID 67893001

IUPACN-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nccc(=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C23H19BrF3N3O4S/c1-2-5-19-28-11-10-20(31)30(19)13-14-8-9-18-16(12-14)21(24)22(34-18)15-6-3-4-7-17(15)29-35(32,33)23(25,26)27/h3-4,6-12,29H,2,5,13H2,1H3
InChIKeyWDBCQPDZXHFEPB-UHFFFAOYSA-N
MW570.39 g/mol
LogP5.68
Rot. Bonds7

About N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 67893001) has the molecular formula C23H19BrF3N3O4S and a molecular weight of 570.39 g/mol. Its IUPAC name is N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID67893001
Molecular FormulaC23H19BrF3N3O4S
Molecular Weight570.39 g/mol
Exact Mass569.02
IUPAC NameN-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nccc(=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C23H19BrF3N3O4S/c1-2-5-19-28-11-10-20(31)30(19)13-14-8-9-18-16(12-14)21(24)22(34-18)15-6-3-4-7-17(15)29-35(32,33)23(25,26)27/h3-4,6-12,29H,2,5,13H2,1H3
InChIKeyWDBCQPDZXHFEPB-UHFFFAOYSA-N
XLogP5.68
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N-ethyl-2-propylimidazole-4-carboxamide
CID 67892987
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
CID 67904562
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
(E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide
CID 67892945
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10651119
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethoxy-N-methylimidazole-4-carboxamide
CID 18983340
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)-N-ethylimidazole-4-carboxamide
CID 18983332
N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide
CID 18950836
3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide
CID 67912612

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 67893001) is N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCCc1nccc(=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WDBCQPDZXHFEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O4S/c1-2-5-19-28-11-10-20(31)30(19)13-14-8-9-18-16(12-14)21(24)22(34-18)15-6-3-4-7-17(15)29-35(32,33)23(25,26)27/h3-4,6-12,29H,2,5,13H2,1H3.
What are the key properties of N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 570.39 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 67893001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).