3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one

C26H25ClF3N3O3S — CID 58734242

About 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 58734242) has the molecular formula C26H25ClF3N3O3S and a molecular weight of 552.02 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one
• PubChem CID: 58734242
• Molecular Formula: C26H25ClF3N3O3S
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.13
• IUPAC Name: 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one
• SMILES: CN1CCN(C(=O)CCc2cnc(C(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)c(F)c2)CC1
• InChI: InChI=1S/C26H25ClF3N3O3S/c1-32-10-12-33(13-11-32)24(34)9-2-17-14-23(30)25(31-16-17)26(21-15-19(28)5-8-22(21)29)37(35,36)20-6-3-18(27)4-7-20/h3-8,14-16,26H,2,9-13H2,1H3
• InChIKey: WTAANRJVEBQKAC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 58734242) is 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2cnc(C(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)c(F)c2)CC1.

What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The InChIKey is WTAANRJVEBQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3S/c1-32-10-12-33(13-11-32)24(34)9-2-17-14-23(30)25(31-16-17)26(21-15-19(28)5-8-22(21)29)37(35,36)20-6-3-18(27)4-7-20/h3-8,14-16,26H,2,9-13H2,1H3.

What are the key properties of 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?

3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 552.02 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 58734242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).