N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide

C₁₉H₂₀F₂N₈O₂S — CID 153418410

About N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 153418410) has the molecular formula C₁₉H₂₀F₂N₈O₂S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 153418410
• Molecular Formula: C₁₉H₂₀F₂N₈O₂S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.14
• IUPAC Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide
• SMILES: [C-]#[N+]C1CC(CNS(C)(=O)=O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
• InChI: InChI=1S/C19H20F2N8O2S/c1-22-13-5-12(7-26-32(2,30)31)9-28(10-13)18-6-15(24-11-25-18)16-8-23-17-4-3-14(19(20)21)27-29(16)17/h3-4,6,8,11-13,19,26H,5,7,9-10H2,2H3
• InChIKey: YINOTSZAMCHGTP-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide (CID 153418410) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide is [C-]#[N+]C1CC(CNS(C)(=O)=O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.

What is the InChIKey of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide?

The InChIKey is YINOTSZAMCHGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N8O2S/c1-22-13-5-12(7-26-32(2,30)31)9-28(10-13)18-6-15(24-11-25-18)16-8-23-17-4-3-14(19(20)21)27-29(16)17/h3-4,6,8,11-13,19,26H,5,7,9-10H2,2H3.

What are the key properties of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide?

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 462.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 153418410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153418410 — identifiers, structure, computed properties (public domain)

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