[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone

C30H33F3N6O3 — CID 123315636

About [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone

[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone (PubChem CID 123315636) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone.

Molecular Properties

• Compound Name: [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
• PubChem CID: 123315636
• Molecular Formula: C30H33F3N6O3
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
• SMILES: Cc1nnc(C(=O)N2CCCCC(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)o1
• InChI: InChI=1S/C30H33F3N6O3/c1-17(2)21-14-23(19-9-11-20(12-10-19)30(31,32)33)37-39-15-24(34-26(21)39)25(40)22-8-6-7-13-38(16-29(22,4)5)28(41)27-36-35-18(3)42-27/h9-12,14-15,17,22H,6-8,13,16H2,1-5H3
• InChIKey: KNEZPQWEWYJIBT-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 106.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The IUPAC name of [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone (CID 123315636) is [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone.

What is the SMILES notation for [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The canonical SMILES for [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone is Cc1nnc(C(=O)N2CCCCC(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)o1.

What is the InChIKey of [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The InChIKey is KNEZPQWEWYJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-17(2)21-14-23(19-9-11-20(12-10-19)30(31,32)33)37-39-15-24(34-26(21)39)25(40)22-8-6-7-13-38(16-29(22,4)5)28(41)27-36-35-18(3)42-27/h9-12,14-15,17,22H,6-8,13,16H2,1-5H3.

What are the key properties of [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone has a molecular weight of 582.63 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone is sourced from PubChem (CID 123315636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).