3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

C26H20BrF3N4O3 — CID 58396508

IUPAC3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(Br)cc(C(=O)Nc3cc(OC)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C26H20BrF3N4O3/c1-3-23-31-8-6-22(34-23)21-5-4-7-32-25(21)37-20-10-15(9-17(27)13-20)24(35)33-18-11-16(26(28,29)30)12-19(14-18)36-2/h4-14H,3H2,1-2H3,(H,33,35)
InChIKeyAAGCNTQFGJUDII-UHFFFAOYSA-N
MW573.37 g/mol
LogP6.94
Rot. Bonds7

About 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396508) has the molecular formula C26H20BrF3N4O3 and a molecular weight of 573.37 g/mol. Its IUPAC name is 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396508
Molecular FormulaC26H20BrF3N4O3
Molecular Weight573.37 g/mol
Exact Mass572.07
IUPAC Name3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(Br)cc(C(=O)Nc3cc(OC)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C26H20BrF3N4O3/c1-3-23-31-8-6-22(34-23)21-5-4-7-32-25(21)37-20-10-15(9-17(27)13-20)24(35)33-18-11-16(26(28,29)30)12-19(14-18)36-2/h4-14H,3H2,1-2H3,(H,33,35)
InChIKeyAAGCNTQFGJUDII-UHFFFAOYSA-N
XLogP6.94
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.37
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109001
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)triazine 59
CID 23646935
N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 17748275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 58396508) is 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2cc(Br)cc(C(=O)Nc3cc(OC)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AAGCNTQFGJUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF3N4O3/c1-3-23-31-8-6-22(34-23)21-5-4-7-32-25(21)37-20-10-15(9-17(27)13-20)24(35)33-18-11-16(26(28,29)30)12-19(14-18)36-2/h4-14H,3H2,1-2H3,(H,33,35).
What are the key properties of 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 573.37 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).