1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea

C26H27FN6O2 — CID 66728842

IUPAC1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea
SMILESCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(C)(C)C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C26H27FN6O2/c1-5-33-16-17(13-30-33)24-12-21(8-9-29-24)35-20-6-7-23(22(27)11-20)32-25(34)31-19-10-18(14-28-15-19)26(2,3)4/h6-16H,5H2,1-4H3,(H2,31,32,34)
InChIKeyVLJPMBAMRCWMBC-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.23
Rot. Bonds6

About 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea

1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea (PubChem CID 66728842) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea
PubChem CID66728842
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea
SMILESCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(C)(C)C)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C26H27FN6O2/c1-5-33-16-17(13-30-33)24-12-21(8-9-29-24)35-20-6-7-23(22(27)11-20)32-25(34)31-19-10-18(14-28-15-19)26(2,3)4/h6-16H,5H2,1-4H3,(H2,31,32,34)
InChIKeyVLJPMBAMRCWMBC-UHFFFAOYSA-N
XLogP6.23
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea?
The IUPAC name of 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea (CID 66728842) is 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea is CCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(C)(C)C)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea?
The InChIKey is VLJPMBAMRCWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-5-33-16-17(13-30-33)24-12-21(8-9-29-24)35-20-6-7-23(22(27)11-20)32-25(34)31-19-10-18(14-28-15-19)26(2,3)4/h6-16H,5H2,1-4H3,(H2,31,32,34).
What are the key properties of 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea?
1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea has a molecular weight of 474.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-pyridinyl)-3-[4-[[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]urea is sourced from PubChem (CID 66728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).