1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C25H23F3N6O2 — CID 10368555

IUPAC1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C25H23F3N6O2/c1-25(2,3)21-12-22(34(33-21)20-7-4-16(26)11-19(20)28)32-24(35)31-17-5-6-18(27)15(10-17)14-36-23-13-29-8-9-30-23/h4-13H,14H2,1-3H3,(H2,31,32,35)
InChIKeyAYKGQBLYICGFTD-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.60
Rot. Bonds6

About 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 10368555) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID10368555
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C25H23F3N6O2/c1-25(2,3)21-12-22(34(33-21)20-7-4-16(26)11-19(20)28)32-24(35)31-17-5-6-18(27)15(10-17)14-36-23-13-29-8-9-30-23/h4-13H,14H2,1-3H3,(H2,31,32,35)
InChIKeyAYKGQBLYICGFTD-UHFFFAOYSA-N
XLogP5.60
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 10368555) is 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is AYKGQBLYICGFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-25(2,3)21-12-22(34(33-21)20-7-4-16(26)11-19(20)28)32-24(35)31-17-5-6-18(27)15(10-17)14-36-23-13-29-8-9-30-23/h4-13H,14H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 496.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 10368555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).