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

C17H24F3N3O4S — CID 155848592

IUPAC(4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2;3-2(4,5)1(6)7/h9,11-13H,3-8H2,1-2H3,(H,16,19);(H,6,7)/t11-,12+,13-;/m1./s1
InChIKeyISBMTUINKHXCKO-YKMYWEBLSA-N
MW423.46 g/mol
LogP2.06
Rot. Bonds3

About (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155848592) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155848592
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2;3-2(4,5)1(6)7/h9,11-13H,3-8H2,1-2H3,(H,16,19);(H,6,7)/t11-,12+,13-;/m1./s1
InChIKeyISBMTUINKHXCKO-YKMYWEBLSA-N
XLogP2.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155848592) is (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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 ISBMTUINKHXCKO-YKMYWEBLSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2;3-2(4,5)1(6)7/h9,11-13H,3-8H2,1-2H3,(H,16,19);(H,6,7)/t11-,12+,13-;/m1./s1.
What are the key properties of (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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-methyl-6-[(4-methyl-1,3-thiazol-5-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 423.46 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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 155848592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).