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

C20H24F2N8OS — CID 139358128

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

N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide (PubChem CID 139358128) has the molecular formula C20H24F2N8OS and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide
• PubChem CID: 139358128
• Molecular Formula: C20H24F2N8OS
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.18
• IUPAC Name: N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide
• SMILES: CS(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2CCCN12
• InChI: InChI=1S/C20H24F2N8OS/c1-32(31)26-8-14-11-28(10-13-3-2-6-29(13)14)19-7-16(24-12-25-19)17-9-23-18-5-4-15(20(21)22)27-30(17)18/h4-5,7,9,12-14,20,26H,2-3,6,8,10-11H2,1H3/t13-,14?,32?/m0/s1
• InChIKey: LORCEVZJKJZFFZ-VMLIPBSXSA-N
• XLogP: 1.66
• TPSA: 91.55 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	462.53
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide (CID 139358128) is N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide.

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

The canonical SMILES for N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide is CS(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2CCCN12.

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

The InChIKey is LORCEVZJKJZFFZ-VMLIPBSXSA-N. The full InChI is InChI=1S/C20H24F2N8OS/c1-32(31)26-8-14-11-28(10-13-3-2-6-29(13)14)19-7-16(24-12-25-19)17-9-23-18-5-4-15(20(21)22)27-30(17)18/h4-5,7,9,12-14,20,26H,2-3,6,8,10-11H2,1H3/t13-,14?,32?/m0/s1.

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

N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide has a molecular weight of 462.53 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).