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

C22H13F2N9O — CID 46850222

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6nn[nH]n6)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,31,32)
InChIKeyQGCDKPYETSLSBF-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.61
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole (PubChem CID 46850222) has the molecular formula C22H13F2N9O and a molecular weight of 457.40 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
PubChem CID46850222
Molecular FormulaC22H13F2N9O
Molecular Weight457.40 g/mol
Exact Mass457.12
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6nn[nH]n6)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,31,32)
InChIKeyQGCDKPYETSLSBF-UHFFFAOYSA-N
XLogP3.61
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole (CID 46850222) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6nn[nH]n6)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-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The InChIKey is QGCDKPYETSLSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,31,32).
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole has a molecular weight of 457.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46850222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).