N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide

C20H26F2N6O2S — CID 139359389

About N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139359389) has the molecular formula C20H26F2N6O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 139359389
• Molecular Formula: C20H26F2N6O2S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide
• SMILES: C=N/C=C(\C=C(/C)N1CCCC(CNS(C)(=O)=O)C1)c1cnc2ccc(C(F)F)nn12
• InChI: InChI=1S/C20H26F2N6O2S/c1-14(27-8-4-5-15(13-27)10-25-31(3,29)30)9-16(11-23-2)18-12-24-19-7-6-17(20(21)22)26-28(18)19/h6-7,9,11-12,15,20,25H,2,4-5,8,10,13H2,1,3H3/b14-9+,16-11+
• InChIKey: GBXZQCPYZVKLRS-LQROKNPQSA-N
• XLogP: 2.87
• TPSA: 91.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide (CID 139359389) is N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide is C=N/C=C(\C=C(/C)N1CCCC(CNS(C)(=O)=O)C1)c1cnc2ccc(C(F)F)nn12.

What is the InChIKey of N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide?

The InChIKey is GBXZQCPYZVKLRS-LQROKNPQSA-N. The full InChI is InChI=1S/C20H26F2N6O2S/c1-14(27-8-4-5-15(13-27)10-25-31(3,29)30)9-16(11-23-2)18-12-24-19-7-6-17(20(21)22)26-28(18)19/h6-7,9,11-12,15,20,25H,2,4-5,8,10,13H2,1,3H3/b14-9+,16-11+.

What are the key properties of N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide?

N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 452.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139359389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).