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

C27H15F5N6O — CID 46840672

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C27H15F5N6O/c28-21-5-1-4-19(25(21)29)26-35-23-12-34-38(14-24(23)36-26)13-17-10-22(37-39-17)18-7-6-15(9-20(18)27(30,31)32)16-3-2-8-33-11-16/h1-12,14H,13H2
InChIKeyFLEPTRLJTFBBAX-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.51
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46840672) has the molecular formula C27H15F5N6O and a molecular weight of 534.45 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46840672
Molecular FormulaC27H15F5N6O
Molecular Weight534.45 g/mol
Exact Mass534.12
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C27H15F5N6O/c28-21-5-1-4-19(25(21)29)26-35-23-12-34-38(14-24(23)36-26)13-17-10-22(37-39-17)18-7-6-15(9-20(18)27(30,31)32)16-3-2-8-33-11-16/h1-12,14H,13H2
InChIKeyFLEPTRLJTFBBAX-UHFFFAOYSA-N
XLogP6.51
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.51
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-pyridin-3-yl-2-(trifluoromethyl)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-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46840672) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)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-yl-2-(trifluoromethyl)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-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)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-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is FLEPTRLJTFBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F5N6O/c28-21-5-1-4-19(25(21)29)26-35-23-12-34-38(14-24(23)36-26)13-17-10-22(37-39-17)18-7-6-15(9-20(18)27(30,31)32)16-3-2-8-33-11-16/h1-12,14H,13H2.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 534.45 g/mol, XLogP of 6.51, 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-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46840672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).