(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C₂₀H₂₂F₆N₄O₅S — CID 155824639

About (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824639) has the molecular formula C₂₀H₂₂F₆N₄O₅S and a molecular weight of 544.47 g/mol. Its IUPAC name is (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824639
• Molecular Formula: C₂₀H₂₂F₆N₄O₅S
• Molecular Weight: 544.47 g/mol
• Exact Mass: 544.12
• IUPAC Name: (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1
• InChI: InChI=1S/C16H20N4OS.2C2HF3O2/c1-2-16(22-5-1)11-19-3-4-20-10-14(6-13(20)9-19)21-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h1-2,5,7-8,12-14H,3-4,6,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
• InChIKey: KMAIZBTVYVCYOF-BQFBZIMZSA-N
• XLogP: 3.14
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155824639) is (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1.

What is the InChIKey of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KMAIZBTVYVCYOF-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H20N4OS.2C2HF3O2/c1-2-16(22-5-1)11-19-3-4-20-10-14(6-13(20)9-19)21-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h1-2,5,7-8,12-14H,3-4,6,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1.

What are the key properties of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155824639 — identifiers, structure, computed properties (public domain)

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