(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O7S — CID 155844699

About (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844699) has the molecular formula C19H26F6N4O7S and a molecular weight of 568.49 g/mol. Its IUPAC name is (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844699
• Molecular Formula: C19H26F6N4O7S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.14
• IUPAC Name: (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cnc(S(=O)(=O)N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O3S.2C2HF3O2/c1-17-9-15(16-11-17)23(20,21)19-5-4-18-8-14(6-13(18)7-19)22-10-12-2-3-12;2*3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1
• InChIKey: DYBKRQSLEYAJAO-WICJZZOFSA-N
• XLogP: 1.56
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155844699) is (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-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 (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cn1cnc(S(=O)(=O)N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DYBKRQSLEYAJAO-WICJZZOFSA-N. The full InChI is InChI=1S/C15H24N4O3S.2C2HF3O2/c1-17-9-15(16-11-17)23(20,21)19-5-4-18-8-14(6-13(18)7-19)22-10-12-2-3-12;2*3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1.

What are the key properties of (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).