N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C15H20F4N4O5S — CID 155831132

About N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155831132) has the molecular formula C15H20F4N4O5S and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155831132
• Molecular Formula: C15H20F4N4O5S
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.11
• IUPAC Name: N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H19FN4O3S.C2HF3O2/c1-2-22(19,20)17-3-9-8-21-12-7-18(6-11(9)12)13-15-4-10(14)5-16-13;3-2(4,5)1(6)7/h4-5,9,11-12,17H,2-3,6-8H2,1H3;(H,6,7)/t9-,11+,12+;/m0./s1
• InChIKey: ZDEPHMIEMOXWAE-SNGVRITASA-N
• XLogP: 0.64
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155831132) is N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZDEPHMIEMOXWAE-SNGVRITASA-N. The full InChI is InChI=1S/C13H19FN4O3S.C2HF3O2/c1-2-22(19,20)17-3-9-8-21-12-7-18(6-11(9)12)13-15-4-10(14)5-16-13;3-2(4,5)1(6)7/h4-5,9,11-12,17H,2-3,6-8H2,1H3;(H,6,7)/t9-,11+,12+;/m0./s1.

What are the key properties of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?

N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).