1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid

C29H39F3N6O6 — CID 66941398

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12
InChIInChI=1S/C27H38N6O4.C2HF3O2/c1-8-37-23-15-19(17(2)3)25-30-32(26(28)33(25)29-23)16-22(34)18-13-20(27(4,5)6)24(35-7)21(14-18)31-9-11-36-12-10-31;3-2(4,5)1(6)7/h13-15,17,28H,8-12,16H2,1-7H3;(H,6,7)/b28-26+;
InChIKeyGLZPQIISPIYUPH-GEHDOLFLSA-N
MW624.66 g/mol
LogP4.19
Rot. Bonds8

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 66941398) has the molecular formula C29H39F3N6O6 and a molecular weight of 624.66 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID66941398
Molecular FormulaC29H39F3N6O6
Molecular Weight624.66 g/mol
Exact Mass624.29
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12
InChIInChI=1S/C27H38N6O4.C2HF3O2/c1-8-37-23-15-19(17(2)3)25-30-32(26(28)33(25)29-23)16-22(34)18-13-20(27(4,5)6)24(35-7)21(14-18)31-9-11-36-12-10-31;3-2(4,5)1(6)7/h13-15,17,28H,8-12,16H2,1-7H3;(H,6,7)/b28-26+;
InChIKeyGLZPQIISPIYUPH-GEHDOLFLSA-N
XLogP4.19
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(8-cyclopropyl-6-ethoxy-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941631
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 67016846
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941396
2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 66941346
2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136841
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid
CID 161298830
1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane
CID 161286266
1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
CID 66941588
1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
CID 58045787
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
CID 66550032
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 66941398) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GLZPQIISPIYUPH-GEHDOLFLSA-N. The full InChI is InChI=1S/C27H38N6O4.C2HF3O2/c1-8-37-23-15-19(17(2)3)25-30-32(26(28)33(25)29-23)16-22(34)18-13-20(27(4,5)6)24(35-7)21(14-18)31-9-11-36-12-10-31;3-2(4,5)1(6)7/h13-15,17,28H,8-12,16H2,1-7H3;(H,6,7)/b28-26+;.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 624.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).