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

C32H32F5N7O3 — CID 89465830

About N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465830) has the molecular formula C32H32F5N7O3 and a molecular weight of 657.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465830
• Molecular Formula: C32H32F5N7O3
• Molecular Weight: 657.64 g/mol
• Exact Mass: 657.25
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCC(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/C32H32F5N7O3/c1-43-8-4-19(5-9-43)20-2-3-25(26(15-20)44(31(46)32(35,36)37)24-6-10-47-11-7-24)30(45)40-29-27-28(41-42-29)38-17-23(39-27)14-18-12-21(33)16-22(34)13-18/h2-3,12-13,15-17,19,24H,4-11,14H2,1H3,(H2,38,40,41,42,45)
• InChIKey: GSTHLCRGAVMUPK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465830) is N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCC(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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is GSTHLCRGAVMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N7O3/c1-43-8-4-19(5-9-43)20-2-3-25(26(15-20)44(31(46)32(35,36)37)24-6-10-47-11-7-24)30(45)40-29-27-28(41-42-29)38-17-23(39-27)14-18-12-21(33)16-22(34)13-18/h2-3,12-13,15-17,19,24H,4-11,14H2,1H3,(H2,38,40,41,42,45).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 657.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).