3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole

C17H8BrF6N5O — CID 86628732

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(Br)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C17H8BrF6N5O/c18-15-26-13-5-25-29(7-14(13)27-15)6-9-4-12(28-30-9)10-2-1-8(16(19,20)21)3-11(10)17(22,23)24/h1-5,7H,6H2
InChIKeyLHAKRKRNYXOTKH-UHFFFAOYSA-N
MW492.18 g/mol
LogP5.28
Rot. Bonds3

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole (PubChem CID 86628732) has the molecular formula C17H8BrF6N5O and a molecular weight of 492.18 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
PubChem CID86628732
Molecular FormulaC17H8BrF6N5O
Molecular Weight492.18 g/mol
Exact Mass490.98
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(Br)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C17H8BrF6N5O/c18-15-26-13-5-25-29(7-14(13)27-15)6-9-4-12(28-30-9)10-2-1-8(16(19,20)21)3-11(10)17(22,23)24/h1-5,7H,6H2
InChIKeyLHAKRKRNYXOTKH-UHFFFAOYSA-N
XLogP5.28
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.18
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole (CID 86628732) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole is FC(F)(F)c1ccc(-c2cc(Cn3cc4nc(Br)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The InChIKey is LHAKRKRNYXOTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF6N5O/c18-15-26-13-5-25-29(7-14(13)27-15)6-9-4-12(28-30-9)10-2-1-8(16(19,20)21)3-11(10)17(22,23)24/h1-5,7H,6H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole has a molecular weight of 492.18 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 86628732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).