8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C24H22BrF5N4OS — CID 164541836

About 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541836) has the molecular formula C24H22BrF5N4OS and a molecular weight of 589.43 g/mol. Its IUPAC name is 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 164541836
• Molecular Formula: C24H22BrF5N4OS
• Molecular Weight: 589.43 g/mol
• Exact Mass: 588.06
• IUPAC Name: 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: CC1CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC(C)N1
• InChI: InChI=1S/C24H22BrF5N4OS/c1-11-9-33(10-12(2)31-11)22-14-6-15(24(28,29)30)19(13-7-16(25)18(27)8-17(13)26)21-20(14)34(23(35)32-22)4-3-5-36-21/h6-8,11-12,31H,3-5,9-10H2,1-2H3
• InChIKey: PQGFZHLIODYZEI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541836) is 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is CC1CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC(C)N1.

What is the InChIKey of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is PQGFZHLIODYZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF5N4OS/c1-11-9-33(10-12(2)31-11)22-14-6-15(24(28,29)30)19(13-7-16(25)18(27)8-17(13)26)21-20(14)34(23(35)32-22)4-3-5-36-21/h6-8,11-12,31H,3-5,9-10H2,1-2H3.

What are the key properties of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 589.43 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 164541836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).