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

C20H26F3N3O5 — CID 155862057

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

N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155862057) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155862057
• Molecular Formula: C20H26F3N3O5
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(=O)N1C[C@@H]2[C@@H](CNC(=O)c3ccncc3)CO[C@@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O3.C2HF3O2/c1-12(2)7-17(22)21-9-15-14(11-24-16(15)10-21)8-20-18(23)13-3-5-19-6-4-13;3-2(4,5)1(6)7/h3-6,12,14-16H,7-11H2,1-2H3,(H,20,23);(H,6,7)/t14-,15+,16+;/m0./s1
• InChIKey: KEFNXMNEJNUJKL-FUQNERGOSA-N
• XLogP: 1.96
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155862057) is N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1C[C@@H]2[C@@H](CNC(=O)c3ccncc3)CO[C@@H]2C1.O=C(O)C(F)(F)F.

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

The InChIKey is KEFNXMNEJNUJKL-FUQNERGOSA-N. The full InChI is InChI=1S/C18H25N3O3.C2HF3O2/c1-12(2)7-17(22)21-9-15-14(11-24-16(15)10-21)8-20-18(23)13-3-5-19-6-4-13;3-2(4,5)1(6)7/h3-6,12,14-16H,7-11H2,1-2H3,(H,20,23);(H,6,7)/t14-,15+,16+;/m0./s1.

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

N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).