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

C24H30F8N6O4 — CID 175903381

IUPAC1-[(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
SMILESCC(C)(CC[C@H](N)c1cn2ncc([C@@H](COC3CC3)N3CC(F)(F)CNC3=O)cc2n1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29F5N6O2.C2HF3O2/c1-20(2,22(25,26)27)6-5-15(28)16-9-33-18(31-16)7-13(8-30-33)17(10-35-14-3-4-14)32-12-21(23,24)11-29-19(32)34;3-2(4,5)1(6)7/h7-9,14-15,17H,3-6,10-12,28H2,1-2H3,(H,29,34);(H,6,7)/t15-,17+;/m0./s1
InChIKeyCZNZHMBNESQUHO-KPVRICSOSA-N
MW618.53 g/mol
LogP4.61
Rot. Bonds9

About 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

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 (PubChem CID 175903381) has the molecular formula C24H30F8N6O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID175903381
Molecular FormulaC24H30F8N6O4
Molecular Weight618.53 g/mol
Exact Mass618.22
IUPAC Name1-[(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
SMILESCC(C)(CC[C@H](N)c1cn2ncc([C@@H](COC3CC3)N3CC(F)(F)CNC3=O)cc2n1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29F5N6O2.C2HF3O2/c1-20(2,22(25,26)27)6-5-15(28)16-9-33-18(31-16)7-13(8-30-33)17(10-35-14-3-4-14)32-12-21(23,24)11-29-19(32)34;3-2(4,5)1(6)7/h7-9,14-15,17H,3-6,10-12,28H2,1-2H3,(H,29,34);(H,6,7)/t15-,17+;/m0./s1
InChIKeyCZNZHMBNESQUHO-KPVRICSOSA-N
XLogP4.61
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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
N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
CID 168729820
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
(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
3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 176618739
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
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-[[(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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC[C@H](N)c1cn2ncc([C@@H](COC3CC3)N3CC(F)(F)CNC3=O)cc2n1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CZNZHMBNESQUHO-KPVRICSOSA-N. The full InChI is InChI=1S/C22H29F5N6O2.C2HF3O2/c1-20(2,22(25,26)27)6-5-15(28)16-9-33-18(31-16)7-13(8-30-33)17(10-35-14-3-4-14)32-12-21(23,24)11-29-19(32)34;3-2(4,5)1(6)7/h7-9,14-15,17H,3-6,10-12,28H2,1-2H3,(H,29,34);(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 618.53 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175903381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).