1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea

C24H15F4N7O2 — CID 118596806

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4cccnn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H15F4N7O2/c25-18-8-5-15(24(26,27)28)10-19(18)34-22(36)33-16-11-30-23(31-12-16)37-17-6-3-14(4-7-17)20-13-29-21-2-1-9-32-35(20)21/h1-13H,(H2,33,34,36)
InChIKeyOESNCUVERNXCQV-UHFFFAOYSA-N
MW509.42 g/mol
LogP5.78
Rot. Bonds5

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea (PubChem CID 118596806) has the molecular formula C24H15F4N7O2 and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
PubChem CID118596806
Molecular FormulaC24H15F4N7O2
Molecular Weight509.42 g/mol
Exact Mass509.12
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4cccnn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H15F4N7O2/c25-18-8-5-15(24(26,27)28)10-19(18)34-22(36)33-16-11-30-23(31-12-16)37-17-6-3-14(4-7-17)20-13-29-21-2-1-9-32-35(20)21/h1-13H,(H2,33,34,36)
InChIKeyOESNCUVERNXCQV-UHFFFAOYSA-N
XLogP5.78
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596911
1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
CID 118596459
1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 144687450
1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
CID 118596842
3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine
CID 176715171
1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596866
1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea
CID 118596698
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
CID 118596839
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 118596611
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 78321644
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 78321942
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 90371623

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea (CID 118596806) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc4cccnn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea?
The InChIKey is OESNCUVERNXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N7O2/c25-18-8-5-15(24(26,27)28)10-19(18)34-22(36)33-16-11-30-23(31-12-16)37-17-6-3-14(4-7-17)20-13-29-21-2-1-9-32-35(20)21/h1-13H,(H2,33,34,36).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea has a molecular weight of 509.42 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea is sourced from PubChem (CID 118596806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).