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

C22H16F3N5O2 — CID 25242491

IUPAC1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H16F3N5O2/c1-30-12-13(11-27-30)20-10-15(7-8-26-20)32-14-5-6-18(17(24)9-14)28-22(31)29-19-4-2-3-16(23)21(19)25/h2-12H,1H3,(H2,28,29,31)
InChIKeyHGXDGNBXSJGAND-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.34
Rot. Bonds5

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

1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25242491) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25242491
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H16F3N5O2/c1-30-12-13(11-27-30)20-10-15(7-8-26-20)32-14-5-6-18(17(24)9-14)28-22(31)29-19-4-2-3-16(23)21(19)25/h2-12H,1H3,(H2,28,29,31)
InChIKeyHGXDGNBXSJGAND-UHFFFAOYSA-N
XLogP5.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25242491) is 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is HGXDGNBXSJGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c1-30-12-13(11-27-30)20-10-15(7-8-26-20)32-14-5-6-18(17(24)9-14)28-22(31)29-19-4-2-3-16(23)21(19)25/h2-12H,1H3,(H2,28,29,31).
What are the key properties of 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 439.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25242491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).