5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole

C27H18F2N6O2 — CID 46848720

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCc6cccnc6)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C27H18F2N6O2/c28-22-5-1-4-21(26(22)29)27-32-24-13-31-35(15-25(24)33-27)14-20-11-23(34-37-20)18-6-8-19(9-7-18)36-16-17-3-2-10-30-12-17/h1-13,15H,14,16H2
InChIKeySNTRXGNMNFSMEU-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.40
Rot. Bonds7

About 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole (PubChem CID 46848720) has the molecular formula C27H18F2N6O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole
PubChem CID46848720
Molecular FormulaC27H18F2N6O2
Molecular Weight496.48 g/mol
Exact Mass496.15
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCc6cccnc6)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C27H18F2N6O2/c28-22-5-1-4-21(26(22)29)27-32-24-13-31-35(15-25(24)33-27)14-20-11-23(34-37-20)18-6-8-19(9-7-18)36-16-17-3-2-10-30-12-17/h1-13,15H,14,16H2
InChIKeySNTRXGNMNFSMEU-UHFFFAOYSA-N
XLogP5.40
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 25204860
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole
CID 25204597
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
4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenyl]methyl]morpholine
CID 25204266
5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-methylphenyl)-1,2-oxazole
CID 143746841
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 25204666
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
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25138344
3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 135931622
5-[(2-chloropyrimidin-5-yl)methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 86634137
5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide
CID 25204724
5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 25204594

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole (CID 46848720) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)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-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OCc6cccnc6)cc5)no4)cc-3n2)c1F.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole?
The InChIKey is SNTRXGNMNFSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N6O2/c28-22-5-1-4-21(26(22)29)27-32-24-13-31-35(15-25(24)33-27)14-20-11-23(34-37-20)18-6-8-19(9-7-18)36-16-17-3-2-10-30-12-17/h1-13,15H,14,16H2.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole has a molecular weight of 496.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(pyridin-3-ylmethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 46848720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).