(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C19H20F3N5O3 — CID 127021792

IUPAC(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CN(Cc3ccccn3)C[C@H]2CCN1c1cncnc1
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17-16-11-21(10-14-3-1-2-5-20-14)9-13(16)4-6-22(17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h1-3,5,7-8,12-13,16H,4,6,9-11H2;(H,6,7)/t13-,16-;/m1./s1
InChIKeyUTSQSRDCPFGZGB-OALZAMAHSA-N
MW423.40 g/mol
LogP1.99
Rot. Bonds3

About (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127021792) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID127021792
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CN(Cc3ccccn3)C[C@H]2CCN1c1cncnc1
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17-16-11-21(10-14-3-1-2-5-20-14)9-13(16)4-6-22(17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h1-3,5,7-8,12-13,16H,4,6,9-11H2;(H,6,7)/t13-,16-;/m1./s1
InChIKeyUTSQSRDCPFGZGB-OALZAMAHSA-N
XLogP1.99
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-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 (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 127021792) is (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-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 (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@@H]2CN(Cc3ccccn3)C[C@H]2CCN1c1cncnc1.
What is the InChIKey of (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is UTSQSRDCPFGZGB-OALZAMAHSA-N. The full InChI is InChI=1S/C17H19N5O.C2HF3O2/c23-17-16-11-21(10-14-3-1-2-5-20-14)9-13(16)4-6-22(17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h1-3,5,7-8,12-13,16H,4,6,9-11H2;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 423.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).