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

C31H33F5N8O3S — CID 89465851

IUPACN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C31H33F5N8O3S/c1-42(2)9-4-10-43(3)21-5-6-23(24(16-21)44(30(46)31(34,35)36)20-7-11-47-12-8-20)29(45)39-28-26-27(40-41-28)37-17-25(38-26)48-22-14-18(32)13-19(33)15-22/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,37,39,40,41,45)
InChIKeyJXCHUHJKXWDZFX-UHFFFAOYSA-N
MW692.72 g/mol
LogP5.50
Rot. Bonds11

About N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465851) 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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID89465851
Molecular FormulaC31H33F5N8O3S
Molecular Weight692.72 g/mol
Exact Mass692.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C31H33F5N8O3S/c1-42(2)9-4-10-43(3)21-5-6-23(24(16-21)44(30(46)31(34,35)36)20-7-11-47-12-8-20)29(45)39-28-26-27(40-41-28)37-17-25(38-26)48-22-14-18(32)13-19(33)15-22/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,37,39,40,41,45)
InChIKeyJXCHUHJKXWDZFX-UHFFFAOYSA-N
XLogP5.50
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465851) is N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN(C)CCCN(C)c1ccc(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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is JXCHUHJKXWDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N8O3S/c1-42(2)9-4-10-43(3)21-5-6-23(24(16-21)44(30(46)31(34,35)36)20-7-11-47-12-8-20)29(45)39-28-26-27(40-41-28)37-17-25(38-26)48-22-14-18(32)13-19(33)15-22/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,37,39,40,41,45).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 692.72 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 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-[3-(dimethylamino)propyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).