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

C15H20F4N4O5S — CID 155828181

About N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155828181) has the molecular formula C15H20F4N4O5S and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155828181
• Molecular Formula: C15H20F4N4O5S
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.11
• IUPAC Name: N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)N[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H19FN4O3S.C2HF3O2/c1-22(19,20)17-11-8-18(13-15-5-10(14)6-16-13)7-9-3-2-4-21-12(9)11;3-2(4,5)1(6)7/h5-6,9,11-12,17H,2-4,7-8H2,1H3;(H,6,7)/t9-,11+,12-;/m0./s1
• InChIKey: MJOCBFOEILEXMF-CRGLIXAISA-N
• XLogP: 0.78
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155828181) is N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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 MJOCBFOEILEXMF-CRGLIXAISA-N. The full InChI is InChI=1S/C13H19FN4O3S.C2HF3O2/c1-22(19,20)17-11-8-18(13-15-5-10(14)6-16-13)7-9-3-2-4-21-12(9)11;3-2(4,5)1(6)7/h5-6,9,11-12,17H,2-4,7-8H2,1H3;(H,6,7)/t9-,11+,12-;/m0./s1.

What are the key properties of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-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 444.41 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-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 155828181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).