3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide

C26H24BrF3N4O4S — CID 10394179

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide
SMILESCCc1nc(C2CC2)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C26H24BrF3N4O4S/c1-3-20-32-22(15-9-10-15)23(25(35)31-2)34(20)13-14-8-11-19-17(12-14)21(27)24(38-19)16-6-4-5-7-18(16)33-39(36,37)26(28,29)30/h4-8,11-12,15,33H,3,9-10,13H2,1-2H3,(H,31,35)
InChIKeyAAODMQBTFSFVGS-UHFFFAOYSA-N
MW625.47 g/mol
LogP6.17
Rot. Bonds8

About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide (PubChem CID 10394179) has the molecular formula C26H24BrF3N4O4S and a molecular weight of 625.47 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide
PubChem CID10394179
Molecular FormulaC26H24BrF3N4O4S
Molecular Weight625.47 g/mol
Exact Mass624.07
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide
SMILESCCc1nc(C2CC2)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C26H24BrF3N4O4S/c1-3-20-32-22(15-9-10-15)23(25(35)31-2)34(20)13-14-8-11-19-17(12-14)21(27)24(38-19)16-6-4-5-7-18(16)33-39(36,37)26(28,29)30/h4-8,11-12,15,33H,3,9-10,13H2,1-2H3,(H,31,35)
InChIKeyAAODMQBTFSFVGS-UHFFFAOYSA-N
XLogP6.17
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide (CID 10394179) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide is CCc1nc(C2CC2)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide?
The InChIKey is AAODMQBTFSFVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N4O4S/c1-3-20-32-22(15-9-10-15)23(25(35)31-2)34(20)13-14-8-11-19-17(12-14)21(27)24(38-19)16-6-4-5-7-18(16)33-39(36,37)26(28,29)30/h4-8,11-12,15,33H,3,9-10,13H2,1-2H3,(H,31,35).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide has a molecular weight of 625.47 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide is sourced from PubChem (CID 10394179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).