N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide

C21H27F2N7O3S — CID 139359396

About N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139359396) has the molecular formula C21H27F2N7O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 139359396
• Molecular Formula: C21H27F2N7O3S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide
• SMILES: CC1C(CNS(C)(=O)=O)C(C)(O)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
• InChI: InChI=1S/C21H27F2N7O3S/c1-12-10-29(13(2)14(21(12,3)31)8-27-34(4,32)33)19-7-16(25-11-26-19)17-9-24-18-6-5-15(20(22)23)28-30(17)18/h5-7,9,11-14,20,27,31H,8,10H2,1-4H3
• InChIKey: YELCOYLMHRETSL-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 125.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide (CID 139359396) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide is CC1C(CNS(C)(=O)=O)C(C)(O)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.

What is the InChIKey of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide?

The InChIKey is YELCOYLMHRETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N7O3S/c1-12-10-29(13(2)14(21(12,3)31)8-27-34(4,32)33)19-7-16(25-11-26-19)17-9-24-18-6-5-15(20(22)23)28-30(17)18/h5-7,9,11-14,20,27,31H,8,10H2,1-4H3.

What are the key properties of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide?

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4,5-trimethylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139359396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).