N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C31H33F5N8O3S — CID 118207633

About N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 118207633) has the molecular formula C31H33F5N8O3S and a molecular weight of 692.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 118207633
• Molecular Formula: C31H33F5N8O3S
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.23
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN(C)CCCCNc1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
• InChI: InChI=1S/C31H33F5N8O3S/c1-43(2)10-4-3-9-37-20-5-6-23(24(16-20)44(30(46)31(34,35)36)21-7-11-47-12-8-21)29(45)40-28-26-27(41-42-28)38-17-25(39-26)48-22-14-18(32)13-19(33)15-22/h5-6,13-17,21,37H,3-4,7-12H2,1-2H3,(H2,38,40,41,42,45)
• InChIKey: SDGKDYITJMZWHY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 118207633) is N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN(C)CCCCNc1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is SDGKDYITJMZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N8O3S/c1-43(2)10-4-3-9-37-20-5-6-23(24(16-20)44(30(46)31(34,35)36)21-7-11-47-12-8-21)29(45)40-28-26-27(41-42-28)38-17-25(39-26)48-22-14-18(32)13-19(33)15-22/h5-6,13-17,21,37H,3-4,7-12H2,1-2H3,(H2,38,40,41,42,45).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 692.72 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[4-(dimethylamino)butylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 118207633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).