N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C31H31F5N8O3 — CID 89465714

About N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465714) has the molecular formula C31H31F5N8O3 and a molecular weight of 658.63 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465714
• Molecular Formula: C31H31F5N8O3
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.24
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H31F5N8O3/c1-42-6-8-43(9-7-42)23-2-3-24(25(16-23)44(30(46)31(34,35)36)22-4-10-47-11-5-22)29(45)39-28-26-27(40-41-28)37-17-21(38-26)14-18-12-19(32)15-20(33)13-18/h2-3,12-13,15-17,22H,4-11,14H2,1H3,(H2,37,39,40,41,45)
• InChIKey: OLYWBHFEJIGITD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465714) is N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is OLYWBHFEJIGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N8O3/c1-42-6-8-43(9-7-42)23-2-3-24(25(16-23)44(30(46)31(34,35)36)22-4-10-47-11-5-22)29(45)39-28-26-27(40-41-28)37-17-21(38-26)14-18-12-19(32)15-20(33)13-18/h2-3,12-13,15-17,22H,4-11,14H2,1H3,(H2,37,39,40,41,45).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 658.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).