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

C25H14F6N6O — CID 25204049

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccc6[nH]ccc56)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N6O/c26-24(27,28)13-4-5-17(18(8-13)25(29,30)31)20-9-14(38-36-20)11-37-12-22-21(10-33-37)34-23(35-22)16-2-1-3-19-15(16)6-7-32-19/h1-10,12,32H,11H2
InChIKeyFCEAAYPQQQDVGY-UHFFFAOYSA-N
MW528.42 g/mol
LogP6.67
Rot. Bonds4

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

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 25204049) has the molecular formula C25H14F6N6O and a molecular weight of 528.42 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID25204049
Molecular FormulaC25H14F6N6O
Molecular Weight528.42 g/mol
Exact Mass528.11
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccc6[nH]ccc56)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N6O/c26-24(27,28)13-4-5-17(18(8-13)25(29,30)31)20-9-14(38-36-20)11-37-12-22-21(10-33-37)34-23(35-22)16-2-1-3-19-15(16)6-7-32-19/h1-10,12,32H,11H2
InChIKeyFCEAAYPQQQDVGY-UHFFFAOYSA-N
XLogP6.67
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.67
H-Bond Donors ≤ 51
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-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 25204049) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is FC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccc6[nH]ccc56)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is FCEAAYPQQQDVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6N6O/c26-24(27,28)13-4-5-17(18(8-13)25(29,30)31)20-9-14(38-36-20)11-37-12-22-21(10-33-37)34-23(35-22)16-2-1-3-19-15(16)6-7-32-19/h1-10,12,32H,11H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 528.42 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 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-(1H-indol-4-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 25204049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).