3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)

C91H97F12N33O9S4 — CID 158652360

About 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)

3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine) (PubChem CID 158652360) has the molecular formula C91H97F12N33O9S4 and a molecular weight of 2153.24 g/mol. Its IUPAC name is 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine).

Molecular Properties

• Compound Name: 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)
• PubChem CID: 158652360
• Molecular Formula: C91H97F12N33O9S4
• Molecular Weight: 2153.24 g/mol
• Exact Mass: 2151.68
• IUPAC Name: 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)
• SMILES: CS(=O)(=O)N1CC2(CN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)CCO2)C1.CS(=O)(=O)N1CCCC(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.CS(=O)(=O)N1CCCC(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.FC(F)c1ccc2ncc(-c3cc(N4CCC5C(C4)C5(F)F)ncn3)n2n1.O=S(=O)(NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1)C1CNC1
• InChI: InChI=1S/C20H24F2N8O2S.C18H19F2N7O3S.2C18H20F2N6O2S.C17H14F4N6/c21-20(22)15-3-4-18-24-10-17(30(18)28-15)16-6-19(26-12-25-16)29-5-1-2-13(11-29)7-27-33(31,32)14-8-23-9-14;1-31(28,29)26-9-18(10-26)8-25(4-5-30-18)16-6-13(22-11-23-16)14-7-21-15-3-2-12(17(19)20)24-27(14)15;2*1-29(27,28)25-7-2-3-12(6-8-25)14-9-15(23-11-22-14)16-10-21-17-5-4-13(18(19)20)24-26(16)17;18-16(19)11-1-2-14-22-6-13(27(14)25-11)12-5-15(24-8-23-12)26-4-3-9-10(7-26)17(9,20)21/h3-4,6,10,12-14,20,23,27H,1-2,5,7-9,11H2;2-3,6-7,11,17H,4-5,8-10H2,1H3;2*4-5,9-12,18H,2-3,6-8H2,1H3;1-2,5-6,8-10,16H,3-4,7H2
• InChIKey: IBSCNHUYKLCJDG-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 469.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.24
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)?

The IUPAC name of 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine) (CID 158652360) is 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine).

What is the SMILES notation for 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)?

The canonical SMILES for 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine) is CS(=O)(=O)N1CC2(CN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)CCO2)C1.CS(=O)(=O)N1CCCC(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.CS(=O)(=O)N1CCCC(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.FC(F)c1ccc2ncc(-c3cc(N4CCC5C(C4)C5(F)F)ncn3)n2n1.O=S(=O)(NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1)C1CNC1.

What is the InChIKey of 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)?

The InChIKey is IBSCNHUYKLCJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O2S.C18H19F2N7O3S.2C18H20F2N6O2S.C17H14F4N6/c21-20(22)15-3-4-18-24-10-17(30(18)28-15)16-6-19(26-12-25-16)29-5-1-2-13(11-29)7-27-33(31,32)14-8-23-9-14;1-31(28,29)26-9-18(10-26)8-25(4-5-30-18)16-6-13(22-11-23-16)14-7-21-15-3-2-12(17(19)20)24-27(14)15;2*1-29(27,28)25-7-2-3-12(6-8-25)14-9-15(23-11-22-14)16-10-21-17-5-4-13(18(19)20)24-26(16)17;18-16(19)11-1-2-14-22-6-13(27(14)25-11)12-5-15(24-8-23-12)26-4-3-9-10(7-26)17(9,20)21/h3-4,6,10,12-14,20,23,27H,1-2,5,7-9,11H2;2-3,6-7,11,17H,4-5,8-10H2,1H3;2*4-5,9-12,18H,2-3,6-8H2,1H3;1-2,5-6,8-10,16H,3-4,7H2.

What are the key properties of 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine)?

3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine) has a molecular weight of 2153.24 g/mol, XLogP of 10.73, 22 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine;8-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylsulfonyl-5-oxa-2,8-diazaspiro[3.5]nonane;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]azetidine-3-sulfonamide;bis(6-(difluoromethyl)-3-[6-(1-methylsulfonylazepan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine) is sourced from PubChem (CID 158652360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).