N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155853274

About N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853274) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155853274
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC[C@@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12)c1cnccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N4O2S.C2HF3O2/c22-17(15-6-18-2-3-19-15)20-5-13-10-23-16-9-21(8-14(13)16)7-12-1-4-24-11-12;3-2(4,5)1(6)7/h1-4,6,11,13-14,16H,5,7-10H2,(H,20,22);(H,6,7)/t13-,14-,16-;/m1./s1
• InChIKey: IXIFMCILPTUFDF-CAGYDGFTSA-N
• XLogP: 2.05
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155853274) is N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12)c1cnccn1.O=C(O)C(F)(F)F.

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

The InChIKey is IXIFMCILPTUFDF-CAGYDGFTSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-17(15-6-18-2-3-19-15)20-5-13-10-23-16-9-21(8-14(13)16)7-12-1-4-24-11-12;3-2(4,5)1(6)7/h1-4,6,11,13-14,16H,5,7-10H2,(H,20,22);(H,6,7)/t13-,14-,16-;/m1./s1.

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

N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).