1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C29H25FN8O3 — CID 69295383

IUPAC1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1
InChIInChI=1S/C29H25FN8O3/c1-29(2,3)38-15-25(27(37-38)17-4-7-26-24(10-17)32-16-40-26)36-28(39)35-22-6-5-19(11-21(22)30)41-20-8-9-31-23(12-20)18-13-33-34-14-18/h4-16H,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyKYLBHHRORRMZIX-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.81
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295383) has the molecular formula C29H25FN8O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295383
Molecular FormulaC29H25FN8O3
Molecular Weight552.57 g/mol
Exact Mass552.20
IUPAC Name1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1
InChIInChI=1S/C29H25FN8O3/c1-29(2,3)38-15-25(27(37-38)17-4-7-26-24(10-17)32-16-40-26)36-28(39)35-22-6-5-19(11-21(22)30)41-20-8-9-31-23(12-20)18-13-33-34-14-18/h4-16H,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyKYLBHHRORRMZIX-UHFFFAOYSA-N
XLogP6.81
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295383) is 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is KYLBHHRORRMZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O3/c1-29(2,3)38-15-25(27(37-38)17-4-7-26-24(10-17)32-16-40-26)36-28(39)35-22-6-5-19(11-21(22)30)41-20-8-9-31-23(12-20)18-13-33-34-14-18/h4-16H,1-3H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 552.57 g/mol, XLogP of 6.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).