[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C17H16F4N4O3S — CID 155828970

IUPAC[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H15FN4OS.C2HF3O2/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10;3-2(4,5)1(6)7/h1-4,9,11-12H,5-8H2;(H,6,7)/t11-,12+;
InChIKeyNDYHAXBYUDLHSM-IWKKHLOMSA-N
MW432.40 g/mol
LogP2.52
Rot. Bonds2

About [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828970) has the molecular formula C17H16F4N4O3S and a molecular weight of 432.40 g/mol. Its IUPAC name is [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828970
Molecular FormulaC17H16F4N4O3S
Molecular Weight432.40 g/mol
Exact Mass432.09
IUPAC Name[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H15FN4OS.C2HF3O2/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10;3-2(4,5)1(6)7/h1-4,9,11-12H,5-8H2;(H,6,7)/t11-,12+;
InChIKeyNDYHAXBYUDLHSM-IWKKHLOMSA-N
XLogP2.52
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828970) is [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NDYHAXBYUDLHSM-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H15FN4OS.C2HF3O2/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10;3-2(4,5)1(6)7/h1-4,9,11-12H,5-8H2;(H,6,7)/t11-,12+;.
What are the key properties of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).