ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C28H25F4N5O4 — CID 67058597

IUPACethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCC)n3cnc4c3C=CN(c3ccccc3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F4N5O4/c1-3-13-40-17-9-10-18(19(14-17)28(30,31)32)21-15-24(41-35-21)25(27(38)39-4-2)36-16-33-26-23(36)11-12-37(34-26)22-8-6-5-7-20(22)29/h5-12,14-16,25,34H,3-4,13H2,1-2H3
InChIKeyXMENKVCTCXFREY-UHFFFAOYSA-N
MW571.53 g/mol
LogP6.46
Rot. Bonds9

About ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 67058597) has the molecular formula C28H25F4N5O4 and a molecular weight of 571.53 g/mol. Its IUPAC name is ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID67058597
Molecular FormulaC28H25F4N5O4
Molecular Weight571.53 g/mol
Exact Mass571.18
IUPAC Nameethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCC)n3cnc4c3C=CN(c3ccccc3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F4N5O4/c1-3-13-40-17-9-10-18(19(14-17)28(30,31)32)21-15-24(41-35-21)25(27(38)39-4-2)36-16-33-26-23(36)11-12-37(34-26)22-8-6-5-7-20(22)29/h5-12,14-16,25,34H,3-4,13H2,1-2H3
InChIKeyXMENKVCTCXFREY-UHFFFAOYSA-N
XLogP6.46
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate with MolForge

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Related Compounds

2-(2,3-Difluorophenyl)-5-[[3-[2-(trifluoromethyl)-4-propoxyphenyl]isoxazole-5-yl]methyl]-5H-imidazo[4,5-d]pyridazine
CID 46700886
methyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995010
3-hydroxypropyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995193
2-(2-Hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 50995382
methyl 2-[2-(2,3-difluorophenyl)-6H-imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]isoxazol-5-yl]acetate
CID 86575830
3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-6H-imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]isoxazol-5-yl]acetate
CID 86575833
2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-6H-imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]isoxazol-5-yl]acetate
CID 86575834
5-[[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840217
5-[[2-(2-Fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840218
3-[4-Ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 46840219
5-[[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840220
5-[(1R)-1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 67058597) is ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCC)n3cnc4c3C=CN(c3ccccc3F)N4)on2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is XMENKVCTCXFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O4/c1-3-13-40-17-9-10-18(19(14-17)28(30,31)32)21-15-24(41-35-21)25(27(38)39-4-2)36-16-33-26-23(36)11-12-37(34-26)22-8-6-5-7-20(22)29/h5-12,14-16,25,34H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 571.53 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 67058597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).