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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cct196969
CID 42628843
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 44132209
1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44132212
1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44133177
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-methyl-2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea
CID 44133545
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea
CID 44133728
1-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197660
1-[3-Tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197662
1-[3-Tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197770
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-oxo-3,4-dihydropyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea
CID 46899945
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196676
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677

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).