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

C17H23F3N4O3S — CID 127023074

IUPAC1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c20-14(9-11-3-1-2-4-11)18-7-5-13-12(18)6-8-19(13)15-17-16-10-21-15;3-2(4,5)1(6)7/h10-13H,1-9H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyGYYXGXHYCOOUAY-KZCZEQIWSA-N
MW420.46 g/mol
LogP2.93
Rot. Bonds3

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

1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023074) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023074
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c20-14(9-11-3-1-2-4-11)18-7-5-13-12(18)6-8-19(13)15-17-16-10-21-15;3-2(4,5)1(6)7/h10-13H,1-9H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyGYYXGXHYCOOUAY-KZCZEQIWSA-N
XLogP2.93
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone
CID 124795871
[(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
2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744
2-[(3aS,6aR)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 171693190
2-[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155860461
[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridin-4-ylmethanone
CID 97378610
[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrrol-2-yl)methanone
CID 133136346
2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386551
(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842990
N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155824222
1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171688687
N-cyclopropyl-5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827951

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid (CID 127023074) is 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GYYXGXHYCOOUAY-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H22N4OS.C2HF3O2/c20-14(9-11-3-1-2-4-11)18-7-5-13-12(18)6-8-19(13)15-17-16-10-21-15;3-2(4,5)1(6)7/h10-13H,1-9H2;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).