(4R,4aS,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 155824203

About (4R,4aS,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,4aS,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 155824203) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4R,4aS,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,4aS,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: 155824203
• Molecular Formula: C17H24F3N3O4S
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.14
• IUPAC Name: (4R,4aS,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
• SMILES: CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@@H]21.O=C(O)C(F)(F)F
• InChI: 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
• InChIKey: ISBMTUINKHXCKO-NLPVPVDASA-N
• XLogP: 2.06
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,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,4aS,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 155824203) is (4R,4aS,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,4aS,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,4aS,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,4aS,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-NLPVPVDASA-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,4aS,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,4aS,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,4aS,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 155824203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).