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

C26H17F8N5O2 — CID 46840217

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCCCC(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C26H17F8N5O2/c27-19-4-1-3-17(23(19)28)24-36-21-11-35-39(13-22(21)37-24)12-15-10-20(38-41-15)16-6-5-14(9-18(16)26(32,33)34)40-8-2-7-25(29,30)31/h1,3-6,9-11,13H,2,7-8,12H2
InChIKeyRNQXFSXPNBSNHK-UHFFFAOYSA-N
MW583.44 g/mol
LogP7.17
Rot. Bonds8

About 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

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 (PubChem CID 46840217) has the molecular formula C26H17F8N5O2 and a molecular weight of 583.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46840217
Molecular FormulaC26H17F8N5O2
Molecular Weight583.44 g/mol
Exact Mass583.13
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCCCC(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C26H17F8N5O2/c27-19-4-1-3-17(23(19)28)24-36-21-11-35-39(13-22(21)37-24)12-15-10-20(38-41-15)16-6-5-14(9-18(16)26(32,33)34)40-8-2-7-25(29,30)31/h1,3-6,9-11,13H,2,7-8,12H2
InChIKeyRNQXFSXPNBSNHK-UHFFFAOYSA-N
XLogP7.17
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCCCC(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F.
What is the InChIKey of 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?
The InChIKey is RNQXFSXPNBSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F8N5O2/c27-19-4-1-3-17(23(19)28)24-36-21-11-35-39(13-22(21)37-24)12-15-10-20(38-41-15)16-6-5-14(9-18(16)26(32,33)34)40-8-2-7-25(29,30)31/h1,3-6,9-11,13H,2,7-8,12H2.
What are the key properties of 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?
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 has a molecular weight of 583.44 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46840217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).