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

C22H11F6N5O2 — CID 25204399

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H11F6N5O2/c23-11-4-5-13(19(6-11)34-22(26,27)28)16-7-12(35-32-16)9-33-10-18-17(8-29-33)30-21(31-18)14-2-1-3-15(24)20(14)25/h1-8,10H,9H2
InChIKeyNOZSXEMYLNYVIP-UHFFFAOYSA-N
MW491.35 g/mol
LogP5.46
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 25204399) has the molecular formula C22H11F6N5O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID25204399
Molecular FormulaC22H11F6N5O2
Molecular Weight491.35 g/mol
Exact Mass491.08
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H11F6N5O2/c23-11-4-5-13(19(6-11)34-22(26,27)28)16-7-12(35-32-16)9-33-10-18-17(8-29-33)30-21(31-18)14-2-1-3-15(24)20(14)25/h1-8,10H,9H2
InChIKeyNOZSXEMYLNYVIP-UHFFFAOYSA-N
XLogP5.46
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.46
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-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 25204399) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)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-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole is Fc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(OC(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is NOZSXEMYLNYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N5O2/c23-11-4-5-13(19(6-11)34-22(26,27)28)16-7-12(35-32-16)9-33-10-18-17(8-29-33)30-21(31-18)14-2-1-3-15(24)20(14)25/h1-8,10H,9H2.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 491.35 g/mol, XLogP of 5.46, 5 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-fluoro-2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 25204399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).