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

C24H19F2N5O2 — CID 25204860

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)13-31-14-22-21(12-27-31)28-24(29-22)18-4-3-5-19(25)23(18)26/h3-9,11-12,14H,2,10,13H2,1H3
InChIKeyMXBLSKREANCOMN-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.22
Rot. Bonds7

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole (PubChem CID 25204860) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
PubChem CID25204860
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)13-31-14-22-21(12-27-31)28-24(29-22)18-4-3-5-19(25)23(18)26/h3-9,11-12,14H,2,10,13H2,1H3
InChIKeyMXBLSKREANCOMN-UHFFFAOYSA-N
XLogP5.22
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-propoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole (CID 25204860) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole is CCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
The InChIKey is MXBLSKREANCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)13-31-14-22-21(12-27-31)28-24(29-22)18-4-3-5-19(25)23(18)26/h3-9,11-12,14H,2,10,13H2,1H3.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole has a molecular weight of 447.45 g/mol, XLogP of 5.22, 7 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-propoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 25204860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).