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

C25H19F5N6O5S — CID 134201249

IUPAC1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19F5N6O5S/c1-31-24(37)36(23-8-6-15(13-32-23)42(38,39)35-22-4-3-9-33-34-22)19-12-18(27)16(11-21(19)40-2)14-5-7-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,34,35)
InChIKeyHEMVNRUIGOXROO-UHFFFAOYSA-N
MW610.52 g/mol
LogP5.00
Rot. Bonds8

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

1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201249) has the molecular formula C25H19F5N6O5S and a molecular weight of 610.52 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201249
Molecular FormulaC25H19F5N6O5S
Molecular Weight610.52 g/mol
Exact Mass610.11
IUPAC Name1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19F5N6O5S/c1-31-24(37)36(23-8-6-15(13-32-23)42(38,39)35-22-4-3-9-33-34-22)19-12-18(27)16(11-21(19)40-2)14-5-7-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,34,35)
InChIKeyHEMVNRUIGOXROO-UHFFFAOYSA-N
XLogP5.00
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea with MolForge

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Related Compounds

1-[5-Fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)pyridin-2-yl]urea
CID 134201162
US10668067, Example 1-27
CID 134201173
US10668067, Example 1-81
CID 134201237
US10668067, Example 2-10
CID 134201243
US10668067, Example 1-85
CID 134201294
US10668067, Example 1-87
CID 134201301
1-[2-(Diethylamino)ethyl]-3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 122184238
3-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea
CID 122184242
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylurea
CID 122185263
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-propylurea
CID 122185264
1-[2-(Dimethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 122185266
1-[2-(Diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 122185267

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201249) is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is HEMVNRUIGOXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N6O5S/c1-31-24(37)36(23-8-6-15(13-32-23)42(38,39)35-22-4-3-9-33-34-22)19-12-18(27)16(11-21(19)40-2)14-5-7-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,34,35).
What are the key properties of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 610.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).