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

C26H19F4N5O3 — CID 58163930

IUPACethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCOC(=O)C(c1cc(-c2ccc(C)cc2C(F)(F)F)no1)n1cc2nc(-c3ccccc3F)nc-2cn1
InChIInChI=1S/C26H19F4N5O3/c1-3-37-25(36)23(22-11-19(34-38-22)15-9-8-14(2)10-17(15)26(28,29)30)35-13-21-20(12-31-35)32-24(33-21)16-6-4-5-7-18(16)27/h4-13,23H,3H2,1-2H3
InChIKeyWZXXZHJZNLRZGP-UHFFFAOYSA-N
MW525.46 g/mol
LogP5.72
Rot. Bonds6

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

ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 58163930) has the molecular formula C26H19F4N5O3 and a molecular weight of 525.46 g/mol. Its IUPAC name is ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID58163930
Molecular FormulaC26H19F4N5O3
Molecular Weight525.46 g/mol
Exact Mass525.14
IUPAC Nameethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCOC(=O)C(c1cc(-c2ccc(C)cc2C(F)(F)F)no1)n1cc2nc(-c3ccccc3F)nc-2cn1
InChIInChI=1S/C26H19F4N5O3/c1-3-37-25(36)23(22-11-19(34-38-22)15-9-8-14(2)10-17(15)26(28,29)30)35-13-21-20(12-31-35)32-24(33-21)16-6-4-5-7-18(16)27/h4-13,23H,3H2,1-2H3
InChIKeyWZXXZHJZNLRZGP-UHFFFAOYSA-N
XLogP5.72
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 58163930) is ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCOC(=O)C(c1cc(-c2ccc(C)cc2C(F)(F)F)no1)n1cc2nc(-c3ccccc3F)nc-2cn1.
What is the InChIKey of ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is WZXXZHJZNLRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O3/c1-3-37-25(36)23(22-11-19(34-38-22)15-9-8-14(2)10-17(15)26(28,29)30)35-13-21-20(12-31-35)32-24(33-21)16-6-4-5-7-18(16)27/h4-13,23H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 525.46 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 58163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).