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

C33H30F5N7O3 — CID 89465819

About N-[5-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-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 89465819) has the molecular formula C33H30F5N7O3 and a molecular weight of 667.64 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-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: 89465819
• Molecular Formula: C33H30F5N7O3
• Molecular Weight: 667.64 g/mol
• Exact Mass: 667.23
• IUPAC Name: N-[5-[2-(3,5-difluorophenyl)ethynyl]-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(C#Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C33H30F5N7O3/c1-44-10-6-20(7-11-44)21-3-5-26(27(16-21)45(32(47)33(36,37)38)25-8-12-48-13-9-25)31(46)41-30-28-29(42-43-30)39-18-24(40-28)4-2-19-14-22(34)17-23(35)15-19/h3,5,14-18,20,25H,6-13H2,1H3,(H2,39,41,42,43,46)
• InChIKey: OAAWDRYJVMKAPL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465819) is N-[5-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-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(C#Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)ethynyl]-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 OAAWDRYJVMKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F5N7O3/c1-44-10-6-20(7-11-44)21-3-5-26(27(16-21)45(32(47)33(36,37)38)25-8-12-48-13-9-25)31(46)41-30-28-29(42-43-30)39-18-24(40-28)4-2-19-14-22(34)17-23(35)15-19/h3,5,14-18,20,25H,6-13H2,1H3,(H2,39,41,42,43,46).

What are the key properties of N-[5-[2-(3,5-difluorophenyl)ethynyl]-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-[2-(3,5-difluorophenyl)ethynyl]-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 667.64 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-difluorophenyl)ethynyl]-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 89465819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).