5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole

C22H13F6N5O — CID 57498218

IUPAC5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc(CN2C=Cc3[nH]c(-c4cccc(F)c4F)nc3N2)on1
InChIInChI=1S/C22H13F6N5O/c23-15-3-1-2-14(19(15)25)20-29-17-6-7-33(31-21(17)30-20)10-12-9-18(32-34-12)13-5-4-11(8-16(13)24)22(26,27)28/h1-9,31H,10H2,(H,29,30)
InChIKeyUHKKOZDWIHFGPB-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.98
Rot. Bonds4

About 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 57498218) has the molecular formula C22H13F6N5O and a molecular weight of 477.37 g/mol. Its IUPAC name is 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID57498218
Molecular FormulaC22H13F6N5O
Molecular Weight477.37 g/mol
Exact Mass477.10
IUPAC Name5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc(CN2C=Cc3[nH]c(-c4cccc(F)c4F)nc3N2)on1
InChIInChI=1S/C22H13F6N5O/c23-15-3-1-2-14(19(15)25)20-29-17-6-7-33(31-21(17)30-20)10-12-9-18(32-34-12)13-5-4-11(8-16(13)24)22(26,27)28/h1-9,31H,10H2,(H,29,30)
InChIKeyUHKKOZDWIHFGPB-UHFFFAOYSA-N
XLogP5.98
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole with MolForge

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Related Compounds

5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 25204594
5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91516640
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25138344
5-[[2-(3-chloro-2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 59130668
3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91432388
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 90732359
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 86576032
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25203974
1,2-difluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]benzene
CID 118826542
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840672
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91177416
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840538

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 57498218) is 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cc(C(F)(F)F)ccc1-c1cc(CN2C=Cc3[nH]c(-c4cccc(F)c4F)nc3N2)on1.
What is the InChIKey of 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is UHKKOZDWIHFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N5O/c23-15-3-1-2-14(19(15)25)20-29-17-6-7-33(31-21(17)30-20)10-12-9-18(32-34-12)13-5-4-11(8-16(13)24)22(26,27)28/h1-9,31H,10H2,(H,29,30).
What are the key properties of 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 477.37 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2,3-difluorophenyl)-1,5-dihydroimidazo[4,5-c]pyridazin-2-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 57498218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).