1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C25H28FN7O2 — CID 25242545

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C25H28FN7O2/c1-5-10-32-15-17(13-28-32)23-12-20(8-9-27-23)35-19-6-7-22(21(26)11-19)31-24(34)30-18-14-29-33(16-18)25(2,3)4/h6-9,11-16H,5,10H2,1-4H3,(H2,30,31,34)
InChIKeyTYPZBNJIOUYOOQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.88
Rot. Bonds7

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25242545) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25242545
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C25H28FN7O2/c1-5-10-32-15-17(13-28-32)23-12-20(8-9-27-23)35-19-6-7-22(21(26)11-19)31-24(34)30-18-14-29-33(16-18)25(2,3)4/h6-9,11-16H,5,10H2,1-4H3,(H2,30,31,34)
InChIKeyTYPZBNJIOUYOOQ-UHFFFAOYSA-N
XLogP5.88
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25242545) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is TYPZBNJIOUYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-5-10-32-15-17(13-28-32)23-12-20(8-9-27-23)35-19-6-7-22(21(26)11-19)31-24(34)30-18-14-29-33(16-18)25(2,3)4/h6-9,11-16H,5,10H2,1-4H3,(H2,30,31,34).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 477.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25242545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).