N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H23F3N4O6S — CID 155826253

About N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826253) has the molecular formula C16H23F3N4O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155826253
• Molecular Formula: C16H23F3N4O6S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N4O4S.C2HF3O2/c1-21-14-5-13(15-9-16-14)18-4-3-11-10(7-18)8-22-12(11)6-17-23(2,19)20;3-2(4,5)1(6)7/h5,9-12,17H,3-4,6-8H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1
• InChIKey: AVKVZDCTGPGKFG-AUYLJXNTSA-N
• XLogP: 0.51
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155826253) is N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is AVKVZDCTGPGKFG-AUYLJXNTSA-N. The full InChI is InChI=1S/C14H22N4O4S.C2HF3O2/c1-21-14-5-13(15-9-16-14)18-4-3-11-10(7-18)8-22-12(11)6-17-23(2,19)20;3-2(4,5)1(6)7/h5,9-12,17H,3-4,6-8H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1.

What are the key properties of N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).