1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea

C25H19F5N6O4S — CID 134201294

IUPAC1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19F5N6O4S/c1-31-24(37)36(22-7-5-15(13-34-22)41(38,39)35-23-32-8-3-9-33-23)20-12-19(27)16(11-21(20)40-2)14-4-6-18(26)17(10-14)25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)
InChIKeyBIEXOKNBGMYINU-UHFFFAOYSA-N
MW594.52 g/mol
LogP5.12
Rot. Bonds7

About 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea

1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201294) has the molecular formula C25H19F5N6O4S and a molecular weight of 594.52 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201294
Molecular FormulaC25H19F5N6O4S
Molecular Weight594.52 g/mol
Exact Mass594.11
IUPAC Name1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19F5N6O4S/c1-31-24(37)36(22-7-5-15(13-34-22)41(38,39)35-23-32-8-3-9-33-23)20-12-19(27)16(11-21(20)40-2)14-4-6-18(26)17(10-14)25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)
InChIKeyBIEXOKNBGMYINU-UHFFFAOYSA-N
XLogP5.12
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (CID 134201294) is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is BIEXOKNBGMYINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N6O4S/c1-31-24(37)36(22-7-5-15(13-34-22)41(38,39)35-23-32-8-3-9-33-23)20-12-19(27)16(11-21(20)40-2)14-4-6-18(26)17(10-14)25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35).
What are the key properties of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 594.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).