1-[3-(1,2-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 69294325

IUPAC1-[3-(1,2-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(-c2ccc3oncc3c2)n1
InChIInChI=1S/C28H23FN8O3/c1-16(2)37-15-25(27(36-37)17-3-6-26-18(9-17)14-33-40-26)35-28(38)34-23-5-4-20(10-22(23)29)39-21-7-8-30-24(11-21)19-12-31-32-13-19/h3-16H,1-2H3,(H,31,32)(H2,34,35,38)
InChIKeyBSWIHLANGZLNPP-UHFFFAOYSA-N
MW538.54 g/mol
LogP6.63
Rot. Bonds7

About 1-[3-(1,2-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-(1,2-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 69294325) has the molecular formula C28H23FN8O3 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-[3-(1,2-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-(1,2-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69294325
Molecular FormulaC28H23FN8O3
Molecular Weight538.54 g/mol
Exact Mass538.19
IUPAC Name1-[3-(1,2-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(-c2ccc3oncc3c2)n1
InChIInChI=1S/C28H23FN8O3/c1-16(2)37-15-25(27(36-37)17-3-6-26-18(9-17)14-33-40-26)35-28(38)34-23-5-4-20(10-22(23)29)39-21-7-8-30-24(11-21)19-12-31-32-13-19/h3-16H,1-2H3,(H,31,32)(H2,34,35,38)
InChIKeyBSWIHLANGZLNPP-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-(1,2-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-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-(1,2-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69294325) is 1-[3-(1,2-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-(1,2-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-(1,2-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(-c2ccc3oncc3c2)n1.
What is the InChIKey of 1-[3-(1,2-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 BSWIHLANGZLNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O3/c1-16(2)37-15-25(27(36-37)17-3-6-26-18(9-17)14-33-40-26)35-28(38)34-23-5-4-20(10-22(23)29)39-21-7-8-30-24(11-21)19-12-31-32-13-19/h3-16H,1-2H3,(H,31,32)(H2,34,35,38).
What are the key properties of 1-[3-(1,2-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-(1,2-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-(1,2-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 69294325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).