N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155842376

About N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842376) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842376
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(N[C@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12)c1cnccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N4O2S.C2HF3O2/c22-17(13-9-18-5-6-19-13)20-14-11-21(10-12-3-2-8-24-12)15-4-1-7-23-16(14)15;3-2(4,5)1(6)7/h2-3,5-6,8-9,14-16H,1,4,7,10-11H2,(H,20,22);(H,6,7)/t14-,15+,16+;/m0./s1
• InChIKey: JRDNQHXCLUJBJQ-FUQNERGOSA-N
• XLogP: 2.33
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155842376) is N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12)c1cnccn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JRDNQHXCLUJBJQ-FUQNERGOSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-17(13-9-18-5-6-19-13)20-14-11-21(10-12-3-2-8-24-12)15-4-1-7-23-16(14)15;3-2(4,5)1(6)7/h2-3,5-6,8-9,14-16H,1,4,7,10-11H2,(H,20,22);(H,6,7)/t14-,15+,16+;/m0./s1.

What are the key properties of N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).