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

C19H21F2N7O2S — CID 139357956

IUPACN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide
SMILESCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC(CNS(C)=O)C1=O
InChIInChI=1S/C19H21F2N7O2S/c1-11-8-27(9-12(18(11)29)6-25-31(2)30)17-5-14(23-10-24-17)15-7-22-16-4-3-13(19(20)21)26-28(15)16/h3-5,7,10-12,19,25H,6,8-9H2,1-2H3
InChIKeyLQJOOKSJEWYCJZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.65
Rot. Bonds6

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

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide (PubChem CID 139357956) has the molecular formula C19H21F2N7O2S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide
PubChem CID139357956
Molecular FormulaC19H21F2N7O2S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide
SMILESCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC(CNS(C)=O)C1=O
InChIInChI=1S/C19H21F2N7O2S/c1-11-8-27(9-12(18(11)29)6-25-31(2)30)17-5-14(23-10-24-17)15-7-22-16-4-3-13(19(20)21)26-28(15)16/h3-5,7,10-12,19,25H,6,8-9H2,1-2H3
InChIKeyLQJOOKSJEWYCJZ-UHFFFAOYSA-N
XLogP1.65
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide with MolForge

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Related Compounds

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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357919
N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide
CID 139358315
N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343828
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide
CID 153418410
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 139359352
[[(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]methylamino]-hydroxy-methylsulfanium
CID 152856560
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide
CID 153418464
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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
CID 139358386

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide (CID 139357956) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide is CC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC(CNS(C)=O)C1=O.
What is the InChIKey of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide?
The InChIKey is LQJOOKSJEWYCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2S/c1-11-8-27(9-12(18(11)29)6-25-31(2)30)17-5-14(23-10-24-17)15-7-22-16-4-3-13(19(20)21)26-28(15)16/h3-5,7,10-12,19,25H,6,8-9H2,1-2H3.
What are the key properties of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide?
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 449.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139357956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).