[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

C16H17F3N4O4S — CID 171673207

About [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171673207) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171673207
• Molecular Formula: C16H17F3N4O4S
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.09
• IUPAC Name: [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3c2nncs2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H16N4O2S.C2HF3O2/c1-9-2-3-12(20-9)13(19)17-6-4-11-10(17)5-7-18(11)14-16-15-8-21-14;3-2(4,5)1(6)7/h2-3,8,10-11H,4-7H2,1H3;(H,6,7)/t10-,11+;/m1./s1
• InChIKey: AVVFEAYBSQBYCI-DHXVBOOMSA-N
• XLogP: 2.57
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 171673207) is [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3c2nncs2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is AVVFEAYBSQBYCI-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H16N4O2S.C2HF3O2/c1-9-2-3-12(20-9)13(19)17-6-4-11-10(17)5-7-18(11)14-16-15-8-21-14;3-2(4,5)1(6)7/h2-3,8,10-11H,4-7H2,1H3;(H,6,7)/t10-,11+;/m1./s1.

What are the key properties of [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?

[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).