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1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea

C25H20F3N5O2 — CID 141209843

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cc1F)Nc1cc(C2CCC2)nn1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H20F3N5O2/c26-16-10-17(27)12-18(11-16)33-24(14-23(32-33)15-2-1-3-15)31-25(34)30-22-5-4-20(13-21(22)28)35-19-6-8-29-9-7-19/h4-15H,1-3H2,(H2,30,31,34)
InChIKeyNLAWXODIVVZVCF-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.39
Rot. Bonds6

About 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea

1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea (PubChem CID 141209843) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
PubChem CID141209843
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cc1F)Nc1cc(C2CCC2)nn1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H20F3N5O2/c26-16-10-17(27)12-18(11-16)33-24(14-23(32-33)15-2-1-3-15)31-25(34)30-22-5-4-20(13-21(22)28)35-19-6-8-29-9-7-19/h4-15H,1-3H2,(H2,30,31,34)
InChIKeyNLAWXODIVVZVCF-UHFFFAOYSA-N
XLogP6.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea (CID 141209843) is 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea is O=C(Nc1ccc(Oc2ccncc2)cc1F)Nc1cc(C2CCC2)nn1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The InChIKey is NLAWXODIVVZVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-16-10-17(27)12-18(11-16)33-24(14-23(32-33)15-2-1-3-15)31-25(34)30-22-5-4-20(13-21(22)28)35-19-6-8-29-9-7-19/h4-15H,1-3H2,(H2,30,31,34).
What are the key properties of 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea has a molecular weight of 479.46 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclobutyl-1-(3,5-difluorophenyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 141209843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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