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

C17H25F3N4O5S — CID 171693615

IUPAC(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyZTEXGDVQLPUMGI-LMRHVHIWSA-N
MW454.47 g/mol
LogP0.93
Rot. Bonds5

About (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;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;2,2,2-trifluoroacetic acid (PubChem CID 171693615) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 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;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;2,2,2-trifluoroacetic acid
PubChem CID171693615
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
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;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyZTEXGDVQLPUMGI-LMRHVHIWSA-N
XLogP0.93
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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;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;2,2,2-trifluoroacetic acid (CID 171693615) is (7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is ZTEXGDVQLPUMGI-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).