(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 127022024

IUPAC(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-11-8-19(9-12(11)15(18)20)13-7-14(22-2)17-10-16-13;3-2(4,5)1(6)7/h7,10-12H,3-6,8-9H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyVZBLSBCPVGZAPO-FXMYHANSSA-N
MW420.39 g/mol
LogP1.05
Rot. Bonds5

About (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022024) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022024
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-11-8-19(9-12(11)15(18)20)13-7-14(22-2)17-10-16-13;3-2(4,5)1(6)7/h7,10-12H,3-6,8-9H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyVZBLSBCPVGZAPO-FXMYHANSSA-N
XLogP1.05
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 127022024) is (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is COCCN1CC[C@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VZBLSBCPVGZAPO-FXMYHANSSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-11-8-19(9-12(11)15(18)20)13-7-14(22-2)17-10-16-13;3-2(4,5)1(6)7/h7,10-12H,3-6,8-9H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).