3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide

C27H23BrF3N5O4S — CID 19022770

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(N)=O)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C27H23BrF3N5O4S/c1-3-6-21-34-23-14(2)11-19(25(32)37)33-26(23)36(21)13-15-9-10-20-17(12-15)22(28)24(40-20)16-7-4-5-8-18(16)35-41(38,39)27(29,30)31/h4-5,7-12,35H,3,6,13H2,1-2H3,(H2,32,37)
InChIKeyMWHLRNPMESICFV-UHFFFAOYSA-N
MW650.48 g/mol
LogP6.28
Rot. Bonds8

About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 19022770) has the molecular formula C27H23BrF3N5O4S and a molecular weight of 650.48 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID19022770
Molecular FormulaC27H23BrF3N5O4S
Molecular Weight650.48 g/mol
Exact Mass649.06
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(N)=O)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C27H23BrF3N5O4S/c1-3-6-21-34-23-14(2)11-19(25(32)37)33-26(23)36(21)13-15-9-10-20-17(12-15)22(28)24(40-20)16-7-4-5-8-18(16)35-41(38,39)27(29,30)31/h4-5,7-12,35H,3,6,13H2,1-2H3,(H2,32,37)
InChIKeyMWHLRNPMESICFV-UHFFFAOYSA-N
XLogP6.28
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.48
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide 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 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide (CID 19022770) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide is CCCc1nc2c(C)cc(C(N)=O)nc2n1Cc1ccc2oc(-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]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is MWHLRNPMESICFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3N5O4S/c1-3-6-21-34-23-14(2)11-19(25(32)37)33-26(23)36(21)13-15-9-10-20-17(12-15)22(28)24(40-20)16-7-4-5-8-18(16)35-41(38,39)27(29,30)31/h4-5,7-12,35H,3,6,13H2,1-2H3,(H2,32,37).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 650.48 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 19022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).