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

C25H19ClF4N6O5S — CID 134201243

IUPAC1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19ClF4N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-17(26)16(11-21(19)40-2)14-4-6-18(27)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)
InChIKeyNULIIDPESNDISC-UHFFFAOYSA-N
MW626.98 g/mol
LogP5.52
Rot. Bonds8

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

1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201243) has the molecular formula C25H19ClF4N6O5S and a molecular weight of 626.98 g/mol. Its IUPAC name is 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201243
Molecular FormulaC25H19ClF4N6O5S
Molecular Weight626.98 g/mol
Exact Mass626.08
IUPAC Name1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H19ClF4N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-17(26)16(11-21(19)40-2)14-4-6-18(27)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)
InChIKeyNULIIDPESNDISC-UHFFFAOYSA-N
XLogP5.52
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.98
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (CID 134201243) is 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is NULIIDPESNDISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-17(26)16(11-21(19)40-2)14-4-6-18(27)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35).
What are the key properties of 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 626.98 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).