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

C17H25F3N4O5S — CID 155840523

About N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-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 155840523) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-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: 155840523
• Molecular Formula: C17H25F3N4O5S
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1cnc(N2CC[C@H]3[C@H](CO[C@@H]3CNS(C)(=O)=O)C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-11-6-16-15(17-7-11)19-5-4-13-12(9-19)10-22-14(13)8-18-23(2,20)21;3-2(4,5)1(6)7/h6-7,12-14,18H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13-,14+;/m0./s1
• InChIKey: LFBRWMDQIUWRHG-NPTJMSEESA-N
• XLogP: 1.06
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155840523) is N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC[C@H]3[C@H](CO[C@@H]3CNS(C)(=O)=O)C2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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 LFBRWMDQIUWRHG-NPTJMSEESA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-11-6-16-15(17-7-11)19-5-4-13-12(9-19)10-22-14(13)8-18-23(2,20)21;3-2(4,5)1(6)7/h6-7,12-14,18H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13-,14+;/m0./s1.

What are the key properties of N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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,3aS,7aS)-5-(5-ethylpyrimidin-2-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 454.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3aS,7aS)-5-(5-ethylpyrimidin-2-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 155840523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).