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

C26H22BrF3N4O3S — CID 19022777

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

N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19022777) has the molecular formula C26H22BrF3N4O3S and a molecular weight of 607.45 g/mol. Its IUPAC name is N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[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-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 19022777
• Molecular Formula: C26H22BrF3N4O3S
• Molecular Weight: 607.45 g/mol
• Exact Mass: 606.05
• IUPAC Name: N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
• InChI: InChI=1S/C26H22BrF3N4O3S/c1-4-21-32-23-14(2)11-15(3)31-25(23)34(21)13-16-9-10-20-18(12-16)22(27)24(37-20)17-7-5-6-8-19(17)33-38(35,36)26(28,29)30/h5-12,33H,4,13H2,1-3H3
• InChIKey: KOGXOIGJTMVDQX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.45
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[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-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 19022777) is N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[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-5,7-dimethylimidazo[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-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.

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

The InChIKey is KOGXOIGJTMVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N4O3S/c1-4-21-32-23-14(2)11-15(3)31-25(23)34(21)13-16-9-10-20-18(12-16)22(27)24(37-20)17-7-5-6-8-19(17)33-38(35,36)26(28,29)30/h5-12,33H,4,13H2,1-3H3.

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

N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 607.45 g/mol, XLogP of 7.10, 6 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-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).