N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O6S — CID 155865580

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

N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865580) has the molecular formula C18H24F3N3O6S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155865580
• Molecular Formula: C18H24F3N3O6S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.13
• IUPAC Name: N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)S(=O)(=O)N1C[C@@H]2[C@@H](CNC(=O)c3cccnc3)CO[C@@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O4S.C2HF3O2/c1-11(2)24(21,22)19-8-14-13(10-23-15(14)9-19)7-18-16(20)12-4-3-5-17-6-12;3-2(4,5)1(6)7/h3-6,11,13-15H,7-10H2,1-2H3,(H,18,20);(H,6,7)/t13-,14+,15+;/m0./s1
• InChIKey: KLERNGDOSRRKNU-ONAKXNSWSA-N
• XLogP: 1.13
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155865580) is N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)N1C[C@@H]2[C@@H](CNC(=O)c3cccnc3)CO[C@@H]2C1.O=C(O)C(F)(F)F.

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

The InChIKey is KLERNGDOSRRKNU-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2HF3O2/c1-11(2)24(21,22)19-8-14-13(10-23-15(14)9-19)7-18-16(20)12-4-3-5-17-6-12;3-2(4,5)1(6)7/h3-6,11,13-15H,7-10H2,1-2H3,(H,18,20);(H,6,7)/t13-,14+,15+;/m0./s1.

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

N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).