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

C26H24FN7O3 — CID 46196676

IUPAC1-(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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C26H24FN7O3/c1-26(2,3)20-14-21(34(33-20)15-7-5-4-6-8-15)30-24(35)29-18-10-9-16(13-17(18)27)37-19-11-12-28-23-22(19)31-25(36)32-23/h4-14H,1-3H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyKQWSQLVPFGGLET-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.31
Rot. Bonds5

About 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

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 (PubChem CID 46196676) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID46196676
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name1-(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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C26H24FN7O3/c1-26(2,3)20-14-21(34(33-20)15-7-5-4-6-8-15)30-24(35)29-18-10-9-16(13-17(18)27)37-19-11-12-28-23-22(19)31-25(36)32-23/h4-14H,1-3H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyKQWSQLVPFGGLET-UHFFFAOYSA-N
XLogP5.31
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is KQWSQLVPFGGLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-26(2,3)20-14-21(34(33-20)15-7-5-4-6-8-15)30-24(35)29-18-10-9-16(13-17(18)27)37-19-11-12-28-23-22(19)31-25(36)32-23/h4-14H,1-3H3,(H2,29,30,35)(H2,28,31,32,36).
What are the key properties of 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?
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 has a molecular weight of 501.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46196676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).