N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C26H22BrF3N4O4S — CID 19022794

About N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19022794) has the molecular formula C26H22BrF3N4O4S and a molecular weight of 623.45 g/mol. Its IUPAC name is N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 19022794
• Molecular Formula: C26H22BrF3N4O4S
• Molecular Weight: 623.45 g/mol
• Exact Mass: 622.05
• IUPAC Name: N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1nc2c(C)cc(CO)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
• InChI: InChI=1S/C26H22BrF3N4O4S/c1-3-21-32-23-14(2)10-16(13-35)31-25(23)34(21)12-15-8-9-20-18(11-15)22(27)24(38-20)17-6-4-5-7-19(17)33-39(36,37)26(28,29)30/h4-11,33,35H,3,12-13H2,1-2H3
• InChIKey: QTLWAKOHUSMLCU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.45
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 19022794) is N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCc1nc2c(C)cc(CO)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.

What is the InChIKey of N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is QTLWAKOHUSMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N4O4S/c1-3-21-32-23-14(2)10-16(13-35)31-25(23)34(21)12-15-8-9-20-18(11-15)22(27)24(38-20)17-6-4-5-7-19(17)33-39(36,37)26(28,29)30/h4-11,33,35H,3,12-13H2,1-2H3.

What are the key properties of N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 623.45 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19022794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).