4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C17H22F4N2O6S — CID 155852927

IUPAC4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2OCCCC2(COc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O4S.C2HF3O2/c1-23(19,20)18-8-5-13-15(10-18,6-3-9-21-13)11-22-14-12(16)4-2-7-17-14;3-2(4,5)1(6)7/h2,4,7,13H,3,5-6,8-11H2,1H3;(H,6,7)
InChIKeyLALSOVKSZRNAPQ-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.06
Rot. Bonds4

About 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155852927) has the molecular formula C17H22F4N2O6S and a molecular weight of 458.43 g/mol. Its IUPAC name is 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155852927
Molecular FormulaC17H22F4N2O6S
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2OCCCC2(COc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O4S.C2HF3O2/c1-23(19,20)18-8-5-13-15(10-18,6-3-9-21-13)11-22-14-12(16)4-2-7-17-14;3-2(4,5)1(6)7/h2,4,7,13H,3,5-6,8-11H2,1H3;(H,6,7)
InChIKeyLALSOVKSZRNAPQ-UHFFFAOYSA-N
XLogP2.06
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827985
[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155843190
[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022753
(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849757
(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810773
(4aS,8aS)-4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124799604
(4aR,8aR)-4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-(pyridin-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364374
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845053
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845684
6-(pyridin-3-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849634
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805

Frequently Asked Questions

What is the IUPAC name of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155852927) is 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2OCCCC2(COc2ncccc2F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is LALSOVKSZRNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S.C2HF3O2/c1-23(19,20)18-8-5-13-15(10-18,6-3-9-21-13)11-22-14-12(16)4-2-7-17-14;3-2(4,5)1(6)7/h2,4,7,13H,3,5-6,8-11H2,1H3;(H,6,7).
What are the key properties of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).