1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

C20H14F4N6O2 — CID 142602259

IUPAC1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H14F4N6O2/c1-30-10-11(8-26-30)17-9-25-15-5-3-12(6-16(15)29-17)27-19(31)28-13-2-4-14(21)18(7-13)32-20(22,23)24/h2-10H,1H3,(H2,27,28,31)
InChIKeyIZRNNXMSJOYSJH-UHFFFAOYSA-N
MW446.36 g/mol
LogP4.71
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (PubChem CID 142602259) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
PubChem CID142602259
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC Name1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H14F4N6O2/c1-30-10-11(8-26-30)17-9-25-15-5-3-12(6-16(15)29-17)27-19(31)28-13-2-4-14(21)18(7-13)32-20(22,23)24/h2-10H,1H3,(H2,27,28,31)
InChIKeyIZRNNXMSJOYSJH-UHFFFAOYSA-N
XLogP4.71
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (CID 142602259) is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3n2)cn1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The InChIKey is IZRNNXMSJOYSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O2/c1-30-10-11(8-26-30)17-9-25-15-5-3-12(6-16(15)29-17)27-19(31)28-13-2-4-14(21)18(7-13)32-20(22,23)24/h2-10H,1H3,(H2,27,28,31).
What are the key properties of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea has a molecular weight of 446.36 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is sourced from PubChem (CID 142602259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).