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

C24H17F4N5O3 — CID 25204265

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCOc1cc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)ccc1OC(F)F
InChIInChI=1S/C24H17F4N5O3/c1-2-34-21-8-13(6-7-20(21)35-24(27)28)17-9-14(36-32-17)11-33-12-19-18(10-29-33)30-23(31-19)15-4-3-5-16(25)22(15)26/h3-10,12,24H,2,11H2,1H3
InChIKeyCYDIQIKXTSNDEO-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.43
Rot. Bonds8

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

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 25204265) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID25204265
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCOc1cc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)ccc1OC(F)F
InChIInChI=1S/C24H17F4N5O3/c1-2-34-21-8-13(6-7-20(21)35-24(27)28)17-9-14(36-32-17)11-33-12-19-18(10-29-33)30-23(31-19)15-4-3-5-16(25)22(15)26/h3-10,12,24H,2,11H2,1H3
InChIKeyCYDIQIKXTSNDEO-UHFFFAOYSA-N
XLogP5.43
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 25204265) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is CCOc1cc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is CYDIQIKXTSNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c1-2-34-21-8-13(6-7-20(21)35-24(27)28)17-9-14(36-32-17)11-33-12-19-18(10-29-33)30-23(31-19)15-4-3-5-16(25)22(15)26/h3-10,12,24H,2,11H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 499.42 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 25204265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).