N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide

C26H24F3N5O3S — CID 123769559

About N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide (PubChem CID 123769559) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide.

Molecular Properties

• Compound Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide
• PubChem CID: 123769559
• Molecular Formula: C26H24F3N5O3S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide
• SMILES: C=C/C(=N\C)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12
• InChI: InChI=1S/C26H24F3N5O3S/c1-4-22(30-2)26(35)31-7-8-38(36,37)24-15-34(23-11-19(27)10-21(29)25(23)24)14-17-6-5-16(9-20(17)28)18-12-32-33(3)13-18/h4-6,9-13,15H,1,7-8,14H2,2-3H3,(H,31,35)/b30-22+
• InChIKey: PMJKPBKKQRRCPD-JBASAIQMSA-N
• XLogP: 3.65
• TPSA: 98.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide?

The IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide (CID 123769559) is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide.

What is the SMILES notation for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide?

The canonical SMILES for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide is C=C/C(=N\C)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12.

What is the InChIKey of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide?

The InChIKey is PMJKPBKKQRRCPD-JBASAIQMSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-4-22(30-2)26(35)31-7-8-38(36,37)24-15-34(23-11-19(27)10-21(29)25(23)24)14-17-6-5-16(9-20(17)28)18-12-32-33(3)13-18/h4-6,9-13,15H,1,7-8,14H2,2-3H3,(H,31,35)/b30-22+.

What are the key properties of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide?

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide has a molecular weight of 543.57 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-methyliminobut-3-enamide is sourced from PubChem (CID 123769559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).