N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C25H20BrF3N4O3S — CID 10651119

About N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10651119) has the molecular formula C25H20BrF3N4O3S and a molecular weight of 595.42 g/mol. Its IUPAC name is N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 10651119
• Molecular Formula: C25H20BrF3N4O3S
• Molecular Weight: 595.42 g/mol
• Exact Mass: 594.04
• IUPAC Name: N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1nc(C2CC2)c([14C]#N)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
• InChI: InChI=1S/C25H20BrF3N4O3S/c1-2-21-31-23(15-8-9-15)19(12-30)33(21)13-14-7-10-20-17(11-14)22(26)24(36-20)16-5-3-4-6-18(16)32-37(34,35)25(27,28)29/h3-7,10-11,15,32H,2,8-9,13H2,1H3/i12+2
• InChIKey: ROQZMBSBFYUIKB-HVRMQOCCSA-N
• XLogP: 6.68
• TPSA: 100.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.42
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 10651119) is N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCc1nc(C2CC2)c([14C]#N)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.

What is the InChIKey of N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is ROQZMBSBFYUIKB-HVRMQOCCSA-N. The full InChI is InChI=1S/C25H20BrF3N4O3S/c1-2-21-31-23(15-8-9-15)19(12-30)33(21)13-14-7-10-20-17(11-14)22(26)24(36-20)16-5-3-4-6-18(16)32-37(34,35)25(27,28)29/h3-7,10-11,15,32H,2,8-9,13H2,1H3/i12+2.

What are the key properties of N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 595.42 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10651119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).