N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H23F3N4O6S — CID 155848315

About N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155848315) has the molecular formula C16H23F3N4O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155848315
• Molecular Formula: C16H23F3N4O6S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2C[C@@H]3CCCO[C@@H]3[C@H](NS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N4O4S.C2HF3O2/c1-21-13-6-12(15-9-16-13)18-7-10-4-3-5-22-14(10)11(8-18)17-23(2,19)20;3-2(4,5)1(6)7/h6,9-11,14,17H,3-5,7-8H2,1-2H3;(H,6,7)/t10-,11+,14-;/m0./s1
• InChIKey: ZVIJTFSSFMBPDP-MCBYVPIHSA-N
• XLogP: 0.65
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155848315) is N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3CCCO[C@@H]3[C@H](NS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F.

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

The InChIKey is ZVIJTFSSFMBPDP-MCBYVPIHSA-N. The full InChI is InChI=1S/C14H22N4O4S.C2HF3O2/c1-21-13-6-12(15-9-16-13)18-7-10-4-3-5-22-14(10)11(8-18)17-23(2,19)20;3-2(4,5)1(6)7/h6,9-11,14,17H,3-5,7-8H2,1-2H3;(H,6,7)/t10-,11+,14-;/m0./s1.

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

N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,8R,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).