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

C20H27F3N4O5 — CID 155849078

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

(4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155849078) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155849078
• Molecular Formula: C20H27F3N4O5
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.19
• IUPAC Name: (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC[C@H]3OCC[C@@H](C(=O)NC4CCC4)[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-9-16(19-11-20-17)22-7-5-15-14(10-22)13(6-8-25-15)18(23)21-12-3-2-4-12;3-2(4,5)1(6)7/h9,11-15H,2-8,10H2,1H3,(H,21,23);(H,6,7)/t13-,14+,15-;/m1./s1
• InChIKey: RGRKYDNMGUKKJN-USAYTKQKSA-N
• XLogP: 2.02
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155849078) is (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H]3OCC[C@@H](C(=O)NC4CCC4)[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RGRKYDNMGUKKJN-USAYTKQKSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-9-16(19-11-20-17)22-7-5-15-14(10-22)13(6-8-25-15)18(23)21-12-3-2-4-12;3-2(4,5)1(6)7/h9,11-15H,2-8,10H2,1H3,(H,21,23);(H,6,7)/t13-,14+,15-;/m1./s1.

What are the key properties of (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

(4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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 460.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-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 155849078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).