(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C16H17F3N4O4S2 — CID 127021856

IUPAC(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H16N4O2S2.C2HF3O2/c19-22(20,13-3-1-10-21-13)18-9-5-11-12(18)4-8-17(11)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7)/t11-,12+;/m0./s1
InChIKeyOKYLTTOWGNMKFX-ZVWHLABXSA-N
MW450.46 g/mol
LogP2.21
Rot. Bonds3

About (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127021856) has the molecular formula C16H17F3N4O4S2 and a molecular weight of 450.46 g/mol. Its IUPAC name is (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127021856
Molecular FormulaC16H17F3N4O4S2
Molecular Weight450.46 g/mol
Exact Mass450.06
IUPAC Name(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H16N4O2S2.C2HF3O2/c19-22(20,13-3-1-10-21-13)18-9-5-11-12(18)4-8-17(11)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7)/t11-,12+;/m0./s1
InChIKeyOKYLTTOWGNMKFX-ZVWHLABXSA-N
XLogP2.21
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127021856) is (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.
What is the InChIKey of (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OKYLTTOWGNMKFX-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H16N4O2S2.C2HF3O2/c19-22(20,13-3-1-10-21-13)18-9-5-11-12(18)4-8-17(11)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).