1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C21H15F4N7O2 — CID 25099857

IUPAC1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1ncc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)n1
InChIInChI=1S/C21H15F4N7O2/c1-32-28-11-19(31-32)18-8-15(4-5-27-18)34-14-2-3-17(16(22)7-14)30-20(33)29-13-6-12(9-26-10-13)21(23,24)25/h2-11H,1H3,(H2,29,30,33)
InChIKeyAQIGYZASHREFMZ-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.87
Rot. Bonds5

About 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 25099857) has the molecular formula C21H15F4N7O2 and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID25099857
Molecular FormulaC21H15F4N7O2
Molecular Weight473.39 g/mol
Exact Mass473.12
IUPAC Name1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1ncc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)n1
InChIInChI=1S/C21H15F4N7O2/c1-32-28-11-19(31-32)18-8-15(4-5-27-18)34-14-2-3-17(16(22)7-14)30-20(33)29-13-6-12(9-26-10-13)21(23,24)25/h2-11H,1H3,(H2,29,30,33)
InChIKeyAQIGYZASHREFMZ-UHFFFAOYSA-N
XLogP4.87
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 25099857) is 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is Cn1ncc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is AQIGYZASHREFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N7O2/c1-32-28-11-19(31-32)18-8-15(4-5-27-18)34-14-2-3-17(16(22)7-14)30-20(33)29-13-6-12(9-26-10-13)21(23,24)25/h2-11H,1H3,(H2,29,30,33).
What are the key properties of 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 473.39 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(2-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 25099857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).