4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C17H26F3N3O4 — CID 155824844

IUPAC4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-17-9-13(8-16-17)10-18-6-4-14-15(11-18,12-19-2)5-3-7-20-14;3-2(4,5)1(6)7/h8-9,14H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeySFKHIBSBTMTODE-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.07
Rot. Bonds4

About 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155824844) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155824844
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Name4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-17-9-13(8-16-17)10-18-6-4-14-15(11-18,12-19-2)5-3-7-20-14;3-2(4,5)1(6)7/h8-9,14H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeySFKHIBSBTMTODE-UHFFFAOYSA-N
XLogP2.07
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155824844) is 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCC12CCCOC1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SFKHIBSBTMTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C2HF3O2/c1-17-9-13(8-16-17)10-18-6-4-14-15(11-18,12-19-2)5-3-7-20-14;3-2(4,5)1(6)7/h8-9,14H,3-7,10-12H2,1-2H3;(H,6,7).
What are the key properties of 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 393.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).