N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)

C97H108F14N32O12S5 — CID 160626437

About N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)

N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide) (PubChem CID 160626437) has the molecular formula C97H108F14N32O12S5 and a molecular weight of 2340.45 g/mol. Its IUPAC name is N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide).

Molecular Properties

• Compound Name: N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)
• PubChem CID: 160626437
• Molecular Formula: C97H108F14N32O12S5
• Molecular Weight: 2340.45 g/mol
• Exact Mass: 2338.72
• IUPAC Name: N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)
• SMILES: CC(NS(C)(=O)=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CC(NS(C)(=O)=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CS(=O)(=O)N(O)CC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)CCC1(F)F.CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(C#N)n2)C1.CS(=O)(=O)NCN1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc[n+]2[O-])CCC1(F)F
• InChI: InChI=1S/C20H21F2N7O2S.2C20H24F2N6O2S.C19H20F4N6O3S.C18H19F4N7O3S/c1-32(30,31)25-10-13-3-2-6-28(12-13)19-8-14(7-15(9-23)26-19)17-11-24-18-5-4-16(20(21)22)27-29(17)18;2*1-13(26-31(2,29)30)15-4-3-9-27(12-15)19-10-14(7-8-23-19)17-11-24-18-6-5-16(20(21)22)25-28(17)18;1-33(31,32)28(30)11-13-10-27(7-5-19(13,22)23)17-8-12(4-6-24-17)15-9-25-16-3-2-14(18(20)21)26-29(15)16;1-33(31,32)24-10-27-11-26(7-5-18(27,21)22)16-8-12(4-6-28(16)30)14-9-23-15-3-2-13(17(19)20)25-29(14)15/h4-5,7-8,11,13,20,25H,2-3,6,10,12H2,1H3;2*5-8,10-11,13,15,20,26H,3-4,9,12H2,1-2H3;2-4,6,8-9,13,18,30H,5,7,10-11H2,1H3;2-4,6,8-9,17,24H,5,7,10-11H2,1H3
• InChIKey: RHJAFTCLZWLUFC-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 514.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.45
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)?

The IUPAC name of N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide) (CID 160626437) is N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide).

What is the SMILES notation for N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)?

The canonical SMILES for N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide) is CC(NS(C)(=O)=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CC(NS(C)(=O)=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CS(=O)(=O)N(O)CC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)CCC1(F)F.CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(C#N)n2)C1.CS(=O)(=O)NCN1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc[n+]2[O-])CCC1(F)F.

What is the InChIKey of N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)?

The InChIKey is RHJAFTCLZWLUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2S.2C20H24F2N6O2S.C19H20F4N6O3S.C18H19F4N7O3S/c1-32(30,31)25-10-13-3-2-6-28(12-13)19-8-14(7-15(9-23)26-19)17-11-24-18-5-4-16(20(21)22)27-29(17)18;2*1-13(26-31(2,29)30)15-4-3-9-27(12-15)19-10-14(7-8-23-19)17-11-24-18-6-5-16(20(21)22)25-28(17)18;1-33(31,32)28(30)11-13-10-27(7-5-19(13,22)23)17-8-12(4-6-24-17)15-9-25-16-3-2-14(18(20)21)26-29(15)16;1-33(31,32)24-10-27-11-26(7-5-18(27,21)22)16-8-12(4-6-28(16)30)14-9-23-15-3-2-13(17(19)20)25-29(14)15/h4-5,7-8,11,13,20,25H,2-3,6,10,12H2,1H3;2*5-8,10-11,13,15,20,26H,3-4,9,12H2,1-2H3;2-4,6,8-9,13,18,30H,5,7,10-11H2,1H3;2-4,6,8-9,17,24H,5,7,10-11H2,1H3.

What are the key properties of N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide)?

N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide) has a molecular weight of 2340.45 g/mol, XLogP of 12.51, 30 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-cyano-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[3-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1-oxidopyridin-1-ium-2-yl]-6,6-difluoro-1,3-diazinan-1-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4,4-difluoropiperidin-3-yl]methyl]-N-hydroxymethanesulfonamide;bis(N-[1-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]ethyl]methanesulfonamide) is sourced from PubChem (CID 160626437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).