2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155848631

IUPAC2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(c3ccc(C)nn3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12-3-4-16(20-19-12)21-8-14-11-24-10-13(15(14)9-21)7-17(22)18-5-6-23-2;3-2(4,5)1(6)7/h3-4,13-15H,5-11H2,1-2H3,(H,18,22);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyBFDJMAMHLYXPIM-QRWISWEOSA-N
MW448.44 g/mol
LogP1.27
Rot. Bonds6

About 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155848631) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155848631
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(c3ccc(C)nn3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12-3-4-16(20-19-12)21-8-14-11-24-10-13(15(14)9-21)7-17(22)18-5-6-23-2;3-2(4,5)1(6)7/h3-4,13-15H,5-11H2,1-2H3,(H,18,22);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyBFDJMAMHLYXPIM-QRWISWEOSA-N
XLogP1.27
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171672617
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 171686109
2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 134690213
2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 125243166
2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379905
2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379910
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366413
2-[(3aR,7S,7aS)-2-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155836827
(2S,3aS,7aR)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97387862
2-[(3aR,7S,7aS)-2-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379918
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367147
2-[(1R,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155843433

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155848631) is 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C[C@@H]1COC[C@H]2CN(c3ccc(C)nn3)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFDJMAMHLYXPIM-QRWISWEOSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-12-3-4-16(20-19-12)21-8-14-11-24-10-13(15(14)9-21)7-17(22)18-5-6-23-2;3-2(4,5)1(6)7/h3-4,13-15H,5-11H2,1-2H3,(H,18,22);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).