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

C15H19F3N6O2S — CID 171693190

IUPAC2-[(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
SMILESCn1cc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6S.C2HF3O2/c1-17-7-10(6-15-17)8-18-4-2-12-11(18)3-5-19(12)13-16-14-9-20-13;3-2(4,5)1(6)7/h6-7,9,11-12H,2-5,8H2,1H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyKLHZFBQBXFICBD-LYCTWNKOSA-N
MW404.42 g/mol
LogP1.76
Rot. Bonds3

About 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

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 (PubChem CID 171693190) has the molecular formula C15H19F3N6O2S and a molecular weight of 404.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171693190
Molecular FormulaC15H19F3N6O2S
Molecular Weight404.42 g/mol
Exact Mass404.12
IUPAC Name2-[(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
SMILESCn1cc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6S.C2HF3O2/c1-17-7-10(6-15-17)8-18-4-2-12-11(18)3-5-19(12)13-16-14-9-20-13;3-2(4,5)1(6)7/h6-7,9,11-12H,2-5,8H2,1H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyKLHZFBQBXFICBD-LYCTWNKOSA-N
XLogP1.76
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827705
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
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
[(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
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828577
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842194
2-[(3aR,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 125196451
2-[(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97378606
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KLHZFBQBXFICBD-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18N6S.C2HF3O2/c1-17-7-10(6-15-17)8-18-4-2-12-11(18)3-5-19(12)13-16-14-9-20-13;3-2(4,5)1(6)7/h6-7,9,11-12H,2-5,8H2,1H3;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 404.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).