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

C21H26F8N6O5 — CID 175903282

IUPAC1-[(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
SMILESCOC[C@H](c1cnn2cc([C@@H](N)[C@@H](C)O[C@@H](C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25F5N6O3.C2HF3O2/c1-10(33-11(2)19(22,23)24)16(25)13-6-30-15(28-13)4-12(5-27-30)14(7-32-3)29-9-18(20,21)8-26-17(29)31;3-2(4,5)1(6)7/h4-6,10-11,14,16H,7-9,25H2,1-3H3,(H,26,31);(H,6,7)/t10-,11+,14-,16+;/m1./s1
InChIKeyMAKBACAEWZRPCL-HWRZIQRISA-N
MW594.46 g/mol
LogP3.07
Rot. Bonds8

About 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

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 (PubChem CID 175903282) has the molecular formula C21H26F8N6O5 and a molecular weight of 594.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID175903282
Molecular FormulaC21H26F8N6O5
Molecular Weight594.46 g/mol
Exact Mass594.18
IUPAC Name1-[(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
SMILESCOC[C@H](c1cnn2cc([C@@H](N)[C@@H](C)O[C@@H](C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25F5N6O3.C2HF3O2/c1-10(33-11(2)19(22,23)24)16(25)13-6-30-15(28-13)4-12(5-27-30)14(7-32-3)29-9-18(20,21)8-26-17(29)31;3-2(4,5)1(6)7/h4-6,10-11,14,16H,7-9,25H2,1-3H3,(H,26,31);(H,6,7)/t10-,11+,14-,16+;/m1./s1
InChIKeyMAKBACAEWZRPCL-HWRZIQRISA-N
XLogP3.07
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
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
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
4-[(1S)-4,4,4-trifluoro-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-3,3-dimethylbutyl]-1,2,5-oxadiazole-3-carboxamide
CID 176618736
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
2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one
CID 178028314
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167221508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](c1cnn2cc([C@@H](N)[C@@H](C)O[C@@H](C)C(F)(F)F)nc2c1)N1CC(F)(F)CNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MAKBACAEWZRPCL-HWRZIQRISA-N. The full InChI is InChI=1S/C19H25F5N6O3.C2HF3O2/c1-10(33-11(2)19(22,23)24)16(25)13-6-30-15(28-13)4-12(5-27-30)14(7-32-3)29-9-18(20,21)8-26-17(29)31;3-2(4,5)1(6)7/h4-6,10-11,14,16H,7-9,25H2,1-3H3,(H,26,31);(H,6,7)/t10-,11+,14-,16+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 594.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175903282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).