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

C26H20F4N8O2 — CID 66728770

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cnc4-c4cnn(C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C26H20F4N8O2/c1-37-13-15(10-33-37)22-9-19(5-6-31-22)40-18-3-4-21(20(27)8-18)35-25(39)36-23-7-17(26(28,29)30)12-32-24(23)16-11-34-38(2)14-16/h3-14H,1-2H3,(H2,35,36,39)
InChIKeyVHQWYXXXWOACMW-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.87
Rot. Bonds6

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

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 66728770) has the molecular formula C26H20F4N8O2 and a molecular weight of 552.49 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID66728770
Molecular FormulaC26H20F4N8O2
Molecular Weight552.49 g/mol
Exact Mass552.16
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cnc4-c4cnn(C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C26H20F4N8O2/c1-37-13-15(10-33-37)22-9-19(5-6-31-22)40-18-3-4-21(20(27)8-18)35-25(39)36-23-7-17(26(28,29)30)12-32-24(23)16-11-34-38(2)14-16/h3-14H,1-2H3,(H2,35,36,39)
InChIKeyVHQWYXXXWOACMW-UHFFFAOYSA-N
XLogP5.87
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 66728770) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cnc4-c4cnn(C)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is VHQWYXXXWOACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N8O2/c1-37-13-15(10-33-37)22-9-19(5-6-31-22)40-18-3-4-21(20(27)8-18)35-25(39)36-23-7-17(26(28,29)30)12-32-24(23)16-11-34-38(2)14-16/h3-14H,1-2H3,(H2,35,36,39).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 552.49 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 66728770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).