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

C25H20F4N6O4S — CID 134201237

IUPAC1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H20F4N6O4S/c1-30-24(36)35(22-8-7-17(14-33-22)40(37,38)34-23-31-9-4-10-32-23)20-13-19(26)18(12-21(20)39-2)15-5-3-6-16(11-15)25(27,28)29/h3-14H,1-2H3,(H,30,36)(H,31,32,34)
InChIKeyOOABYMBLTSLHBH-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.98
Rot. Bonds7

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

1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201237) has the molecular formula C25H20F4N6O4S and a molecular weight of 576.53 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201237
Molecular FormulaC25H20F4N6O4S
Molecular Weight576.53 g/mol
Exact Mass576.12
IUPAC Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H20F4N6O4S/c1-30-24(36)35(22-8-7-17(14-33-22)40(37,38)34-23-31-9-4-10-32-23)20-13-19(26)18(12-21(20)39-2)15-5-3-6-16(11-15)25(27,28)29/h3-14H,1-2H3,(H,30,36)(H,31,32,34)
InChIKeyOOABYMBLTSLHBH-UHFFFAOYSA-N
XLogP4.98
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (CID 134201237) is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is OOABYMBLTSLHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O4S/c1-30-24(36)35(22-8-7-17(14-33-22)40(37,38)34-23-31-9-4-10-32-23)20-13-19(26)18(12-21(20)39-2)15-5-3-6-16(11-15)25(27,28)29/h3-14H,1-2H3,(H,30,36)(H,31,32,34).
What are the key properties of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 576.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).