3-[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 87525237

IUPAC3-[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(-c4ccc(F)c(C(N)=O)c4F)c3)n2)cc1
InChIInChI=1S/C32H28F5N7O4S2/c1-44(2)14-15-48-21-8-6-20(7-9-21)40-30-39-13-12-24(41-30)28-27(42-31(49-28)43-50(46,47)17-32(35,36)37)19-5-3-4-18(16-19)22-10-11-23(33)25(26(22)34)29(38)45/h3-13,16H,14-15,17H2,1-2H3,(H2,38,45)(H,42,43)(H,39,40,41)
InChIKeyFUBOTUDAUXSHRE-UHFFFAOYSA-N
MW733.74 g/mol
LogP6.30
Rot. Bonds13

About 3-[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

3-[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 87525237) has the molecular formula C32H28F5N7O4S2 and a molecular weight of 733.74 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID87525237
Molecular FormulaC32H28F5N7O4S2
Molecular Weight733.74 g/mol
Exact Mass733.16
IUPAC Name3-[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(-c4ccc(F)c(C(N)=O)c4F)c3)n2)cc1
InChIInChI=1S/C32H28F5N7O4S2/c1-44(2)14-15-48-21-8-6-20(7-9-21)40-30-39-13-12-24(41-30)28-27(42-31(49-28)43-50(46,47)17-32(35,36)37)19-5-3-4-18(16-19)22-10-11-23(33)25(26(22)34)29(38)45/h3-13,16H,14-15,17H2,1-2H3,(H2,38,45)(H,42,43)(H,39,40,41)
InChIKeyFUBOTUDAUXSHRE-UHFFFAOYSA-N
XLogP6.30
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.74
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[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 3-[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 3-[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 87525237) is 3-[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 3-[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 3-[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(-c4ccc(F)c(C(N)=O)c4F)c3)n2)cc1.
What is the InChIKey of 3-[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 FUBOTUDAUXSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N7O4S2/c1-44(2)14-15-48-21-8-6-20(7-9-21)40-30-39-13-12-24(41-30)28-27(42-31(49-28)43-50(46,47)17-32(35,36)37)19-5-3-4-18(16-19)22-10-11-23(33)25(26(22)34)29(38)45/h3-13,16H,14-15,17H2,1-2H3,(H2,38,45)(H,42,43)(H,39,40,41).
What are the key properties of 3-[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?
3-[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 733.74 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 87525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).