[4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

C32H37F4N5O4 — CID 123739603

About [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

[4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 123739603) has the molecular formula C32H37F4N5O4 and a molecular weight of 631.67 g/mol. Its IUPAC name is [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

• Compound Name: [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• PubChem CID: 123739603
• Molecular Formula: C32H37F4N5O4
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.28
• IUPAC Name: [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• SMILES: CC1CC(c2cc(-c3ccc(F)cc3)nn3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)nc23)CC(C)O1
• InChI: InChI=1S/C32H37F4N5O4/c1-18-11-21(12-19(2)45-18)24-13-25(20-5-7-23(33)8-6-20)38-41-16-26(37-27(24)41)29(43)40-10-9-39(17-30(40,3)4)28(42)22-14-31(44,15-22)32(34,35)36/h5-8,13,16,18-19,21-22,44H,9-12,14-15,17H2,1-4H3
• InChIKey: DRXJMXVWYXKCBX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The IUPAC name of [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (CID 123739603) is [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

What is the SMILES notation for [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The canonical SMILES for [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is CC1CC(c2cc(-c3ccc(F)cc3)nn3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)nc23)CC(C)O1.

What is the InChIKey of [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The InChIKey is DRXJMXVWYXKCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O4/c1-18-11-21(12-19(2)45-18)24-13-25(20-5-7-23(33)8-6-20)38-41-16-26(37-27(24)41)29(43)40-10-9-39(17-30(40,3)4)28(42)22-14-31(44,15-22)32(34,35)36/h5-8,13,16,18-19,21-22,44H,9-12,14-15,17H2,1-4H3.

What are the key properties of [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

[4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 631.67 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 123739603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).