N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C32H28F5N7O4S2 — CID 58236694

IUPACN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(NS(=O)(=O)CC(F)(F)F)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1
InChIInChI=1S/C32H28F5N7O4S2/c1-44(2)15-16-48-22-11-9-20(10-12-22)40-30-38-14-13-25(41-30)28-27(42-31(49-28)43-50(46,47)18-32(35,36)37)19-5-3-6-21(17-19)39-29(45)26-23(33)7-4-8-24(26)34/h3-14,17H,15-16,18H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41)
InChIKeyFBRUUAFCJQXIDM-UHFFFAOYSA-N
MW733.75 g/mol
LogP6.79
Rot. Bonds13

About N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 58236694) has the molecular formula C32H28F5N7O4S2 and a molecular weight of 733.75 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID58236694
Molecular FormulaC32H28F5N7O4S2
Molecular Weight733.75 g/mol
Exact Mass733.16
IUPAC NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(NS(=O)(=O)CC(F)(F)F)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1
InChIInChI=1S/C32H28F5N7O4S2/c1-44(2)15-16-48-22-11-9-20(10-12-22)40-30-38-14-13-25(41-30)28-27(42-31(49-28)43-50(46,47)18-32(35,36)37)19-5-3-6-21(17-19)39-29(45)26-23(33)7-4-8-24(26)34/h3-14,17H,15-16,18H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41)
InChIKeyFBRUUAFCJQXIDM-UHFFFAOYSA-N
XLogP6.79
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.75
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 58236694) is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1ccc(Nc2nccc(-c3sc(NS(=O)(=O)CC(F)(F)F)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1.
What is the InChIKey of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is FBRUUAFCJQXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N7O4S2/c1-44(2)15-16-48-22-11-9-20(10-12-22)40-30-38-14-13-25(41-30)28-27(42-31(49-28)43-50(46,47)18-32(35,36)37)19-5-3-6-21(17-19)39-29(45)26-23(33)7-4-8-24(26)34/h3-14,17H,15-16,18H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41).
What are the key properties of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 733.75 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58236694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).