1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride

C19H27Cl2F5N6O3 — CID 175903408

IUPAC1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride
SMILESCOC[C@H](c1cnn2cc([C@@H](N)COC(C)(C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.Cl.Cl
InChIInChI=1S/C19H25F5N6O3.2ClH/c1-17(2,19(22,23)24)33-7-12(25)13-6-30-15(28-13)4-11(5-27-30)14(8-32-3)29-10-18(20,21)9-26-16(29)31;;/h4-6,12,14H,7-10,25H2,1-3H3,(H,26,31);2*1H/t12-,14+;;/m0../s1
InChIKeyHHPBUNJPLUAOJH-CIKMBUIBSA-N
MW553.36 g/mol
LogP3.28
Rot. Bonds8

About 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride

1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride (PubChem CID 175903408) has the molecular formula C19H27Cl2F5N6O3 and a molecular weight of 553.36 g/mol. Its IUPAC name is 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride
PubChem CID175903408
Molecular FormulaC19H27Cl2F5N6O3
Molecular Weight553.36 g/mol
Exact Mass552.14
IUPAC Name1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride
SMILESCOC[C@H](c1cnn2cc([C@@H](N)COC(C)(C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.Cl.Cl
InChIInChI=1S/C19H25F5N6O3.2ClH/c1-17(2,19(22,23)24)33-7-12(25)13-6-30-15(28-13)4-11(5-27-30)14(8-32-3)29-10-18(20,21)9-26-16(29)31;;/h4-6,12,14H,7-10,25H2,1-3H3,(H,26,31);2*1H/t12-,14+;;/m0../s1
InChIKeyHHPBUNJPLUAOJH-CIKMBUIBSA-N
XLogP3.28
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride with MolForge

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Related Compounds

1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 175903282
1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 175903378
1-[(1S)-1-[2-[(1S)-1-amino-5,5,5-trifluoro-4,4-dimethylpentyl]imidazo[1,2-b]pyridazin-7-yl]-2-cyclopropyloxyethyl]-5,5-difluoro-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 175903381
N-[(1S)-1-[7-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5-difluoro-4,4-dimethylhexyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 168729892
tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium
CID 175903467
N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide
CID 168729751
N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-(oxan-4-yl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 166500316
N-[[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-(oxan-4-yl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 167245905
4-cyclopropyl-N-[(1R,2R)-1-[7-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]oxypropyl]-1,2,5-oxadiazole-3-carboxamide
CID 168729847
(R)-N-[(1R)-1-[5-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778858
(4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid
CID 175883610
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 175900221

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride (CID 175903408) is 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride is COC[C@H](c1cnn2cc([C@@H](N)COC(C)(C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride?
The InChIKey is HHPBUNJPLUAOJH-CIKMBUIBSA-N. The full InChI is InChI=1S/C19H25F5N6O3.2ClH/c1-17(2,19(22,23)24)33-7-12(25)13-6-30-15(28-13)4-11(5-27-30)14(8-32-3)29-10-18(20,21)9-26-16(29)31;;/h4-6,12,14H,7-10,25H2,1-3H3,(H,26,31);2*1H/t12-,14+;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride?
1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride has a molecular weight of 553.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-5,5-difluoro-1,3-diazinan-2-one;dihydrochloride is sourced from PubChem (CID 175903408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).