1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C18H25F3N4O5 — CID 155828783

IUPAC1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-11-5-6-14(19-18-11)17-13-9-20(15(21)10-22-2)8-12-4-3-7-23-16(12)13;3-2(4,5)1(6)7/h5-6,12-13,16H,3-4,7-10H2,1-2H3,(H,17,19);(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyUNYNRNVBOGJXAY-IOKUUTPKSA-N
MW434.42 g/mol
LogP1.48
Rot. Bonds4

About 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828783) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155828783
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-11-5-6-14(19-18-11)17-13-9-20(15(21)10-22-2)8-12-4-3-7-23-16(12)13;3-2(4,5)1(6)7/h5-6,12-13,16H,3-4,7-10H2,1-2H3,(H,17,19);(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyUNYNRNVBOGJXAY-IOKUUTPKSA-N
XLogP1.48
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;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

(4aS,8R,8aS)-6-ethylsulfonyl-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 155848709
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827208
N-[(4aS,8R,8aS)-6-(2-methoxyacetyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379853
1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155847807
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834795
2-cyclopropyl-1-[(3R,4S)-3-(1-methylimidazol-4-yl)-4-[(6-methylpyridazin-3-yl)amino]pyrrolidin-1-yl]ethanone
CID 167826857
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845195
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155827296
[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56778579
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171689666
(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95339500

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155828783) is 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UNYNRNVBOGJXAY-IOKUUTPKSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-11-5-6-14(19-18-11)17-13-9-20(15(21)10-22-2)8-12-4-3-7-23-16(12)13;3-2(4,5)1(6)7/h5-6,12-13,16H,3-4,7-10H2,1-2H3,(H,17,19);(H,6,7)/t12-,13+,16-;/m0./s1.
What are the key properties of 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).