5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine

C23H22F6N6O — CID 89162504

IUPAC5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine
SMILESCCCCN(CC)c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
InChIInChI=1S/C23H22F6N6O/c1-3-5-8-34(4-2)21-31-19-11-30-35(13-20(19)32-21)12-15-10-18(33-36-15)16-7-6-14(22(24,25)26)9-17(16)23(27,28)29/h6-7,9-11,13H,3-5,8,12H2,1-2H3
InChIKeyRHNZQYPESNOHHG-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.15
Rot. Bonds8

About 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine

5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine (PubChem CID 89162504) has the molecular formula C23H22F6N6O and a molecular weight of 512.46 g/mol. Its IUPAC name is 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine.

Molecular Properties

Compound Name5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine
PubChem CID89162504
Molecular FormulaC23H22F6N6O
Molecular Weight512.46 g/mol
Exact Mass512.18
IUPAC Name5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine
SMILESCCCCN(CC)c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
InChIInChI=1S/C23H22F6N6O/c1-3-5-8-34(4-2)21-31-19-11-30-35(13-20(19)32-21)12-15-10-18(33-36-15)16-7-6-14(22(24,25)26)9-17(16)23(27,28)29/h6-7,9-11,13H,3-5,8,12H2,1-2H3
InChIKeyRHNZQYPESNOHHG-UHFFFAOYSA-N
XLogP6.15
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine?
The IUPAC name of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine (CID 89162504) is 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine.
What is the SMILES notation for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine?
The canonical SMILES for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine is CCCCN(CC)c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1.
What is the InChIKey of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine?
The InChIKey is RHNZQYPESNOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O/c1-3-5-8-34(4-2)21-31-19-11-30-35(13-20(19)32-21)12-15-10-18(33-36-15)16-7-6-14(22(24,25)26)9-17(16)23(27,28)29/h6-7,9-11,13H,3-5,8,12H2,1-2H3.
What are the key properties of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine?
5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine has a molecular weight of 512.46 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine is sourced from PubChem (CID 89162504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).