1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C23H23F2N7O2 — CID 66728953

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3F)ccn2)cn1
InChIInChI=1S/C23H23F2N7O2/c1-23(2,3)32-13-15(11-28-32)29-22(33)30-17-5-6-19(21(25)20(17)24)34-16-7-8-26-18(9-16)14-10-27-31(4)12-14/h5-13H,1-4H3,(H2,29,30,33)
InChIKeyZQBHXNFDYYGFII-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.15
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728953) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728953
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3F)ccn2)cn1
InChIInChI=1S/C23H23F2N7O2/c1-23(2,3)32-13-15(11-28-32)29-22(33)30-17-5-6-19(21(25)20(17)24)34-16-7-8-26-18(9-16)14-10-27-31(4)12-14/h5-13H,1-4H3,(H2,29,30,33)
InChIKeyZQBHXNFDYYGFII-UHFFFAOYSA-N
XLogP5.15
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.15
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-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728953) is 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3F)ccn2)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is ZQBHXNFDYYGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-23(2,3)32-13-15(11-28-32)29-22(33)30-17-5-6-19(21(25)20(17)24)34-16-7-8-26-18(9-16)14-10-27-31(4)12-14/h5-13H,1-4H3,(H2,29,30,33).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 467.48 g/mol, XLogP of 5.15, 5 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-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).