N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide

C21H22F2N6O2S — CID 139343578

IUPACN-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccc2C#N)C1
InChIInChI=1S/C21H22F2N6O2S/c1-32(30,31)26-11-14-3-2-8-28(13-14)18-9-15(4-5-16(18)10-24)19-12-25-20-7-6-17(21(22)23)27-29(19)20/h4-7,9,12,14,21,26H,2-3,8,11,13H2,1H3
InChIKeyUYXUZHKGMNPJRJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.97
Rot. Bonds6

About N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139343578) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID139343578
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC NameN-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccc2C#N)C1
InChIInChI=1S/C21H22F2N6O2S/c1-32(30,31)26-11-14-3-2-8-28(13-14)18-9-15(4-5-16(18)10-24)19-12-25-20-7-6-17(21(22)23)27-29(19)20/h4-7,9,12,14,21,26H,2-3,8,11,13H2,1H3
InChIKeyUYXUZHKGMNPJRJ-UHFFFAOYSA-N
XLogP2.97
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methanesulfonamide
CID 152594271
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]oxetane-3-sulfonamide
CID 139357557
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide
CID 153418410
6-(difluoromethyl)-3-[6-[3-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 139359352
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894
N-[[1-[(2E,4E)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 139359389
N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide
CID 153331404
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide
CID 153418464
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide (CID 139343578) is N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccc2C#N)C1.
What is the InChIKey of N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is UYXUZHKGMNPJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-32(30,31)26-11-14-3-2-8-28(13-14)18-9-15(4-5-16(18)10-24)19-12-25-20-7-6-17(21(22)23)27-29(19)20/h4-7,9,12,14,21,26H,2-3,8,11,13H2,1H3.
What are the key properties of N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 460.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-cyano-5-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).