N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

C25H32F2N8O3S — CID 139357574

About N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139357574) has the molecular formula C25H32F2N8O3S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 139357574
• Molecular Formula: C25H32F2N8O3S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.23
• IUPAC Name: N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
• SMILES: CC(=O)N1CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CCCC(CNS(C)(=O)=O)C3)n2)CC1
• InChI: InChI=1S/C25H32F2N8O3S/c1-17(36)32-8-10-33(11-9-32)23-12-19(21-15-28-22-6-5-20(25(26)27)31-35(21)22)13-24(30-23)34-7-3-4-18(16-34)14-29-39(2,37)38/h5-6,12-13,15,18,25,29H,3-4,7-11,14,16H2,1-2H3
• InChIKey: ISUQHEZUZNDNGI-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 116.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (CID 139357574) is N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is CC(=O)N1CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CCCC(CNS(C)(=O)=O)C3)n2)CC1.

What is the InChIKey of N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?

The InChIKey is ISUQHEZUZNDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O3S/c1-17(36)32-8-10-33(11-9-32)23-12-19(21-15-28-22-6-5-20(25(26)27)31-35(21)22)13-24(30-23)34-7-3-4-18(16-34)14-29-39(2,37)38/h5-6,12-13,15,18,25,29H,3-4,7-11,14,16H2,1-2H3.

What are the key properties of N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?

N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 562.65 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-(4-acetylpiperazin-1-yl)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139357574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).