1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea

C24H15ClF3N7O2 — CID 58917120

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H15ClF3N7O2/c25-18-5-4-15(11-17(18)24(26,27)28)34-23(36)33-14-2-1-3-16(10-14)37-22-12-19(30-13-31-22)20-6-8-29-21-7-9-32-35(20)21/h1-13H,(H2,33,34,36)
InChIKeyFHBUOUAZLRYSPY-UHFFFAOYSA-N
MW525.88 g/mol
LogP6.29
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 58917120) has the molecular formula C24H15ClF3N7O2 and a molecular weight of 525.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea
PubChem CID58917120
Molecular FormulaC24H15ClF3N7O2
Molecular Weight525.88 g/mol
Exact Mass525.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H15ClF3N7O2/c25-18-5-4-15(11-17(18)24(26,27)28)34-23(36)33-14-2-1-3-16(10-14)37-22-12-19(30-13-31-22)20-6-8-29-21-7-9-32-35(20)21/h1-13H,(H2,33,34,36)
InChIKeyFHBUOUAZLRYSPY-UHFFFAOYSA-N
XLogP6.29
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.88
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea (CID 58917120) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is FHBUOUAZLRYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N7O2/c25-18-5-4-15(11-17(18)24(26,27)28)34-23(36)33-14-2-1-3-16(10-14)37-22-12-19(30-13-31-22)20-6-8-29-21-7-9-32-35(20)21/h1-13H,(H2,33,34,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 525.88 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58917120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).