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

C22H17F2N5O2 — CID 25242546

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H17F2N5O2/c1-29-13-14(12-26-29)21-11-18(7-8-25-21)31-17-5-6-20(19(24)10-17)28-22(30)27-16-4-2-3-15(23)9-16/h2-13H,1H3,(H2,27,28,30)
InChIKeyHGSBBOJALCZCPK-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.20
Rot. Bonds5

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

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 25242546) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea
PubChem CID25242546
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H17F2N5O2/c1-29-13-14(12-26-29)21-11-18(7-8-25-21)31-17-5-6-20(19(24)10-17)28-22(30)27-16-4-2-3-15(23)9-16/h2-13H,1H3,(H2,27,28,30)
InChIKeyHGSBBOJALCZCPK-UHFFFAOYSA-N
XLogP5.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea (CID 25242546) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)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-(3-fluorophenyl)urea?
The InChIKey is HGSBBOJALCZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-29-13-14(12-26-29)21-11-18(7-8-25-21)31-17-5-6-20(19(24)10-17)28-22(30)27-16-4-2-3-15(23)9-16/h2-13H,1H3,(H2,27,28,30).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 421.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-fluorophenyl)urea is sourced from PubChem (CID 25242546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).