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

C28H23FN8O3 — CID 87770747

IUPAC1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1
InChIInChI=1S/C28H23FN8O3/c1-16(2)37-14-25(27(36-37)17-3-6-26-24(9-17)31-15-39-26)35-28(38)34-22-5-4-19(10-21(22)29)40-20-7-8-30-23(11-20)18-12-32-33-13-18/h3-16H,1-2H3,(H,32,33)(H2,34,35,38)
InChIKeyDWKMRKLXASPMMW-UHFFFAOYSA-N
MW538.54 g/mol
LogP6.63
Rot. Bonds7

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

1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 87770747) has the molecular formula C28H23FN8O3 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID87770747
Molecular FormulaC28H23FN8O3
Molecular Weight538.54 g/mol
Exact Mass538.19
IUPAC Name1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1
InChIInChI=1S/C28H23FN8O3/c1-16(2)37-14-25(27(36-37)17-3-6-26-24(9-17)31-15-39-26)35-28(38)34-22-5-4-19(10-21(22)29)40-20-7-8-30-23(11-20)18-12-32-33-13-18/h3-16H,1-2H3,(H,32,33)(H2,34,35,38)
InChIKeyDWKMRKLXASPMMW-UHFFFAOYSA-N
XLogP6.63
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

US9914731, Ex. No. 52
CID 145866358
US10766893, Example 12a
CID 138692700
US10766893, Example 10a
CID 138692748
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
CID 163363524
5-[3-(1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-benzoxazol-2-amine
CID 136627149
US10766893, Example 37b
CID 138692663
US10766893, Example 13a
CID 138692682
US10766893, Example 9a
CID 138692724
US10766893, Example 35b
CID 138692752
5-[3-(1H-pyrazol-3-yl)phenyl]-2-(3-pyridinyl)-1,3-benzoxazole
CID 29209243
1-(4-fluorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea
CID 10224371
1-(4-fluorophenyl)-3-[3-[4-(5-phenyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea
CID 21956540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 87770747) is 1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(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-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is DWKMRKLXASPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O3/c1-16(2)37-14-25(27(36-37)17-3-6-26-24(9-17)31-15-39-26)35-28(38)34-22-5-4-19(10-21(22)29)40-20-7-8-30-23(11-20)18-12-32-33-13-18/h3-16H,1-2H3,(H,32,33)(H2,34,35,38).
What are the key properties of 1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 538.54 g/mol, XLogP of 6.63, 7 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-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 87770747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).