[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol

C19H22F2N6O — CID 139359373

IUPAC[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
SMILESC[C@@H]1C[C@H](CO)[C@H](C)N(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C19H22F2N6O/c1-11-5-13(9-28)12(2)26(8-11)18-6-15(23-10-24-18)16-7-22-17-4-3-14(19(20)21)25-27(16)17/h3-4,6-7,10-13,19,28H,5,8-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNBWWFDQGFPILQR-FRRDWIJNSA-N
MW388.42 g/mol
LogP2.97
Rot. Bonds4

About [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol

[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol (PubChem CID 139359373) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
PubChem CID139359373
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
SMILESC[C@@H]1C[C@H](CO)[C@H](C)N(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C19H22F2N6O/c1-11-5-13(9-28)12(2)26(8-11)18-6-15(23-10-24-18)16-7-22-17-4-3-14(19(20)21)25-27(16)17/h3-4,6-7,10-13,19,28H,5,8-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNBWWFDQGFPILQR-FRRDWIJNSA-N
XLogP2.97
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
CID 162574135
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]-2-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 139359497
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
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
CID 139359745
4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139359421
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-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-sulfonamide
CID 139359449
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-isocyanopiperidin-3-yl]methyl]methanesulfonamide
CID 153418410
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol?
The IUPAC name of [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol (CID 139359373) is [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol.
What is the SMILES notation for [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol?
The canonical SMILES for [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol is C[C@@H]1C[C@H](CO)[C@H](C)N(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.
What is the InChIKey of [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol?
The InChIKey is NBWWFDQGFPILQR-FRRDWIJNSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-11-5-13(9-28)12(2)26(8-11)18-6-15(23-10-24-18)16-7-22-17-4-3-14(19(20)21)25-27(16)17/h3-4,6-7,10-13,19,28H,5,8-9H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol?
[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol has a molecular weight of 388.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol is sourced from PubChem (CID 139359373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).