[1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C31H37FN6O2 — CID 123814480

About [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 123814480) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• PubChem CID: 123814480
• Molecular Formula: C31H37FN6O2
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.30
• IUPAC Name: [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• SMILES: Cc1[nH]ncc1C(=O)C1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)CC1C
• InChI: InChI=1S/C31H37FN6O2/c1-18-15-31(6,7)37(13-12-22(18)27(39)23-16-33-35-19(23)2)29(40)26-17-38-28(34-26)24(30(3,4)5)14-25(36-38)20-8-10-21(32)11-9-20/h8-11,14,16-18,22H,12-13,15H2,1-7H3,(H,33,35)
• InChIKey: JGSZADBOXRGBSU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The IUPAC name of [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 123814480) is [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

What is the SMILES notation for [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The canonical SMILES for [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)C1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)CC1C.

What is the InChIKey of [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The InChIKey is JGSZADBOXRGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-18-15-31(6,7)37(13-12-22(18)27(39)23-16-33-35-19(23)2)29(40)26-17-38-28(34-26)24(30(3,4)5)14-25(36-38)20-8-10-21(32)11-9-20/h8-11,14,16-18,22H,12-13,15H2,1-7H3,(H,33,35).

What are the key properties of [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

[1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 544.68 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 123814480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).