(4R,4aR,8aR)-N-methyl-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

C17H25F3N4O4 — CID 155831903

About (4R,4aR,8aR)-N-methyl-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-methyl-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 155831903) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-methyl-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-methyl-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: 155831903
• Molecular Formula: C17H25F3N4O4
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.18
• IUPAC Name: (4R,4aR,8aR)-N-methyl-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
• SMILES: CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O2.C2HF3O2/c1-16-15(20)12-4-6-21-14-3-5-19(10-13(12)14)9-11-7-17-18(2)8-11;3-2(4,5)1(6)7/h7-8,12-14H,3-6,9-10H2,1-2H3,(H,16,20);(H,6,7)/t12-,13+,14-;/m1./s1
• InChIKey: POWPRYWJHLAIHV-FPFZOWOXSA-N
• XLogP: 1.03
• TPSA: 96.69 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	406.41
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-methyl-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-methyl-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 155831903) is (4R,4aR,8aR)-N-methyl-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-methyl-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-methyl-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 CNC(=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-methyl-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 POWPRYWJHLAIHV-FPFZOWOXSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-16-15(20)12-4-6-21-14-3-5-19(10-13(12)14)9-11-7-17-18(2)8-11;3-2(4,5)1(6)7/h7-8,12-14H,3-6,9-10H2,1-2H3,(H,16,20);(H,6,7)/t12-,13+,14-;/m1./s1.

What are the key properties of (4R,4aR,8aR)-N-methyl-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-methyl-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 406.41 g/mol, XLogP of 1.03, 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-[(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 155831903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).