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

C23H21FN6O2 — CID 66728781

IUPAC1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCCc1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1
InChIInChI=1S/C23H21FN6O2/c1-3-15-8-17(13-25-11-15)28-23(31)29-21-5-4-18(9-20(21)24)32-19-6-7-26-22(10-19)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H2,28,29,31)
InChIKeyGDMLUYQBRWHUBV-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.01
Rot. Bonds6

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

1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728781) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728781
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCCc1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1
InChIInChI=1S/C23H21FN6O2/c1-3-15-8-17(13-25-11-15)28-23(31)29-21-5-4-18(9-20(21)24)32-19-6-7-26-22(10-19)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H2,28,29,31)
InChIKeyGDMLUYQBRWHUBV-UHFFFAOYSA-N
XLogP5.01
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728781) is 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CCc1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1.
What is the InChIKey of 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is GDMLUYQBRWHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-3-15-8-17(13-25-11-15)28-23(31)29-21-5-4-18(9-20(21)24)32-19-6-7-26-22(10-19)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 432.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3-pyridinyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).