(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H26F3N5O3 — CID 155854501

IUPAC(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-4-12-7-17-16(18-8-12)21-10-13-9-20(6-5-19(2)3)15(22)14(13)11-21;3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOQGDSWIDTWMSOI-DFQHDRSWSA-N
MW417.43 g/mol
LogP1.13
Rot. Bonds5

About (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155854501) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155854501
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Name(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-4-12-7-17-16(18-8-12)21-10-13-9-20(6-5-19(2)3)15(22)14(13)11-21;3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOQGDSWIDTWMSOI-DFQHDRSWSA-N
XLogP1.13
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155854501) is (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is CCc1cnc(N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is OQGDSWIDTWMSOI-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H25N5O.C2HF3O2/c1-4-12-7-17-16(18-8-12)21-10-13-9-20(6-5-19(2)3)15(22)14(13)11-21;3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).