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

C31H31F5N8O5S — CID 86680571

IUPACN-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Nc5cc(F)cc(F)c5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H31F5N8O5S/c1-42-6-8-43(9-7-42)22-2-3-24(26(15-22)44(30(46)31(34,35)36)21-4-10-49-11-5-21)29(45)38-28-25-16-23(17-37-27(25)39-40-28)50(47,48)41-20-13-18(32)12-19(33)14-20/h2-3,12-17,21,41H,4-11H2,1H3,(H2,37,38,39,40,45)
InChIKeyRUAZKOVTMSAJDH-UHFFFAOYSA-N
MW722.70 g/mol
LogP4.12
Rot. Bonds8

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

N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 86680571) has the molecular formula C31H31F5N8O5S and a molecular weight of 722.70 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID86680571
Molecular FormulaC31H31F5N8O5S
Molecular Weight722.70 g/mol
Exact Mass722.21
IUPAC NameN-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Nc5cc(F)cc(F)c5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H31F5N8O5S/c1-42-6-8-43(9-7-42)22-2-3-24(26(15-22)44(30(46)31(34,35)36)21-4-10-49-11-5-21)29(45)38-28-25-16-23(17-37-27(25)39-40-28)50(47,48)41-20-13-18(32)12-19(33)14-20/h2-3,12-17,21,41H,4-11H2,1H3,(H2,37,38,39,40,45)
InChIKeyRUAZKOVTMSAJDH-UHFFFAOYSA-N
XLogP4.12
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.70
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-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)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 86680571) is N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-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)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-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)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-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(S(=O)(=O)Nc5cc(F)cc(F)c5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is RUAZKOVTMSAJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N8O5S/c1-42-6-8-43(9-7-42)22-2-3-24(26(15-22)44(30(46)31(34,35)36)21-4-10-49-11-5-21)29(45)38-28-25-16-23(17-37-27(25)39-40-28)50(47,48)41-20-13-18(32)12-19(33)14-20/h2-3,12-17,21,41H,4-11H2,1H3,(H2,37,38,39,40,45).
What are the key properties of N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 722.70 g/mol, XLogP of 4.12, 8 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)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 86680571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).