1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea

C26H21F6N7O4S — CID 78322574

IUPAC1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1
InChIInChI=1S/C26H21F6N7O4S/c1-39(2)44(41,42)21-8-5-15(25(27,28)29)10-20(21)38-23(40)37-17-12-35-24(36-13-17)43-18-6-3-14(4-7-18)19-9-16(26(30,31)32)11-34-22(19)33/h3-13H,1-2H3,(H2,33,34)(H2,37,38,40)
InChIKeySVEGJHMWSORDBT-UHFFFAOYSA-N
MW641.55 g/mol
LogP5.84
Rot. Bonds7

About 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 78322574) has the molecular formula C26H21F6N7O4S and a molecular weight of 641.55 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID78322574
Molecular FormulaC26H21F6N7O4S
Molecular Weight641.55 g/mol
Exact Mass641.13
IUPAC Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1
InChIInChI=1S/C26H21F6N7O4S/c1-39(2)44(41,42)21-8-5-15(25(27,28)29)10-20(21)38-23(40)37-17-12-35-24(36-13-17)43-18-6-3-14(4-7-18)19-9-16(26(30,31)32)11-34-22(19)33/h3-13H,1-2H3,(H2,33,34)(H2,37,38,40)
InChIKeySVEGJHMWSORDBT-UHFFFAOYSA-N
XLogP5.84
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.55
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea (CID 78322574) is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea is CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1.
What is the InChIKey of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SVEGJHMWSORDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7O4S/c1-39(2)44(41,42)21-8-5-15(25(27,28)29)10-20(21)38-23(40)37-17-12-35-24(36-13-17)43-18-6-3-14(4-7-18)19-9-16(26(30,31)32)11-34-22(19)33/h3-13H,1-2H3,(H2,33,34)(H2,37,38,40).
What are the key properties of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 641.55 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).