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

C25H20BrF3N4O3S — CID 19022781

About N-[2-[3-bromo-5-[(2-ethyl-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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19022781) has the molecular formula C25H20BrF3N4O3S and a molecular weight of 593.43 g/mol. Its IUPAC name is N-[2-[3-bromo-5-[(2-ethyl-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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 19022781
• Molecular Formula: C25H20BrF3N4O3S
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.04
• IUPAC Name: N-[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1nc2c(C)ccnc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
• InChI: InChI=1S/C25H20BrF3N4O3S/c1-3-20-31-22-14(2)10-11-30-24(22)33(20)13-15-8-9-19-17(12-15)21(26)23(36-19)16-6-4-5-7-18(16)32-37(34,35)25(27,28)29/h4-12,32H,3,13H2,1-2H3
• InChIKey: FAKVRMWLQYUASM-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	6.79
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-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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 19022781) is N-[2-[3-bromo-5-[(2-ethyl-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-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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCc1nc2c(C)ccnc2n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.

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

The InChIKey is FAKVRMWLQYUASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O3S/c1-3-20-31-22-14(2)10-11-30-24(22)33(20)13-15-8-9-19-17(12-15)21(26)23(36-19)16-6-4-5-7-18(16)32-37(34,35)25(27,28)29/h4-12,32H,3,13H2,1-2H3.

What are the key properties of N-[2-[3-bromo-5-[(2-ethyl-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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 593.43 g/mol, XLogP of 6.79, 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-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).