(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 155842071

IUPAC(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2;3-2(4,5)1(6)7/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22);(H,6,7)/t14-,15+,16-;/m1./s1
InChIKeyMKXGYPMQEULHJR-GBEOHXTHSA-N
MW450.46 g/mol
LogP1.04
Rot. Bonds6

About (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842071) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155842071
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Name(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2;3-2(4,5)1(6)7/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22);(H,6,7)/t14-,15+,16-;/m1./s1
InChIKeyMKXGYPMQEULHJR-GBEOHXTHSA-N
XLogP1.04
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155842071) is (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKXGYPMQEULHJR-GBEOHXTHSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2;3-2(4,5)1(6)7/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22);(H,6,7)/t14-,15+,16-;/m1./s1.
What are the key properties of (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).