N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide

C20H23F3N8O2S — CID 139359463

About N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide

N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide (PubChem CID 139359463) has the molecular formula C20H23F3N8O2S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
• PubChem CID: 139359463
• Molecular Formula: C20H23F3N8O2S
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2C[C@H](F)CN12
• InChI: InChI=1S/C20H23F3N8O2S/c1-34(32,33)27-6-14-10-29(9-13-4-12(21)8-30(13)14)19-5-16(25-11-26-19)17-7-24-18-3-2-15(20(22)23)28-31(17)18/h2-3,5,7,11-14,20,27H,4,6,8-10H2,1H3/t12-,13-,14?/m0/s1
• InChIKey: RWGYAMLKTKOFAE-RFHHWMCGSA-N
• XLogP: 1.27
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide (CID 139359463) is N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2C[C@H](F)CN12.

What is the InChIKey of N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?

The InChIKey is RWGYAMLKTKOFAE-RFHHWMCGSA-N. The full InChI is InChI=1S/C20H23F3N8O2S/c1-34(32,33)27-6-14-10-29(9-13-4-12(21)8-30(13)14)19-5-16(25-11-26-19)17-7-24-18-3-2-15(20(22)23)28-31(17)18/h2-3,5,7,11-14,20,27H,4,6,8-10H2,1H3/t12-,13-,14?/m0/s1.

What are the key properties of N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?

N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide has a molecular weight of 496.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139359463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).