(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

C17H25F3N4O5S — CID 155848709

IUPAC(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
SMILESCCS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-9-12-5-4-8-22-15(12)13(10-19)16-14-7-6-11(2)17-18-14;3-2(4,5)1(6)7/h6-7,12-13,15H,3-5,8-10H2,1-2H3,(H,16,18);(H,6,7)/t12-,13+,15-;/m0./s1
InChIKeyYMEVNUARFHDARE-HGVXOAKISA-N
MW454.47 g/mol
LogP1.66
Rot. Bonds4

About (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

(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 (PubChem CID 155848709) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155848709
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
IUPAC Name(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
SMILESCCS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-9-12-5-4-8-22-15(12)13(10-19)16-14-7-6-11(2)17-18-14;3-2(4,5)1(6)7/h6-7,12-13,15H,3-5,8-10H2,1-2H3,(H,16,18);(H,6,7)/t12-,13+,15-;/m0./s1
InChIKeyYMEVNUARFHDARE-HGVXOAKISA-N
XLogP1.66
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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
(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
[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56778579
(4aS,8R,8aS)-6-methyl-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97387591
N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840133
(4aS,8R,8aS)-6-(furan-2-ylmethyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023604
N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 97364566
8-N-(6-methylpyridazin-3-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=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 (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?
The InChIKey is YMEVNUARFHDARE-HGVXOAKISA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-9-12-5-4-8-22-15(12)13(10-19)16-14-7-6-11(2)17-18-14;3-2(4,5)1(6)7/h6-7,12-13,15H,3-5,8-10H2,1-2H3,(H,16,18);(H,6,7)/t12-,13+,15-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 454.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155848709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).