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

C17H17F3N4O3S — CID 155829219

IUPAC(2-pyrimidin-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)N1CC2CN(c3ncccn3)CC2C1
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-14(11-2-5-21-10-11)18-6-12-8-19(9-13(12)7-18)15-16-3-1-4-17-15;3-2(4,5)1(6)7/h1-5,10,12-13H,6-9H2;(H,6,7)
InChIKeyQTPATLQZBRMGPN-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.38
Rot. Bonds2

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

(2-pyrimidin-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 155829219) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is (2-pyrimidin-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(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829219
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name(2-pyrimidin-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)N1CC2CN(c3ncccn3)CC2C1
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-14(11-2-5-21-10-11)18-6-12-8-19(9-13(12)7-18)15-16-3-1-4-17-15;3-2(4,5)1(6)7/h1-5,10,12-13H,6-9H2;(H,6,7)
InChIKeyQTPATLQZBRMGPN-UHFFFAOYSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-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 (2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829219) is (2-pyrimidin-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 (2-pyrimidin-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 (2-pyrimidin-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)N1CC2CN(c3ncccn3)CC2C1.
What is the InChIKey of (2-pyrimidin-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 QTPATLQZBRMGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS.C2HF3O2/c20-14(11-2-5-21-10-11)18-6-12-8-19(9-13(12)7-18)15-16-3-1-4-17-15;3-2(4,5)1(6)7/h1-5,10,12-13H,6-9H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-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 414.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-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 155829219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).