2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H24F3N5O4 — CID 127021873

IUPAC2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3CCN(CC(=O)N(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-11-6-17-16(18-7-11)21-8-12-4-5-20(10-14(22)19(2)3)15(23)13(12)9-21;3-2(4,5)1(6)7/h6-7,12-13H,4-5,8-10H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1
InChIKeyUOLFGUBXGJZHMH-QNTKWALQSA-N
MW431.42 g/mol
LogP0.79
Rot. Bonds3

About 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127021873) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127021873
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3CCN(CC(=O)N(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-11-6-17-16(18-7-11)21-8-12-4-5-20(10-14(22)19(2)3)15(23)13(12)9-21;3-2(4,5)1(6)7/h6-7,12-13H,4-5,8-10H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1
InChIKeyUOLFGUBXGJZHMH-QNTKWALQSA-N
XLogP0.79
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127021873) is 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@@H]3CCN(CC(=O)N(C)C)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UOLFGUBXGJZHMH-QNTKWALQSA-N. The full InChI is InChI=1S/C16H23N5O2.C2HF3O2/c1-11-6-17-16(18-7-11)21-8-12-4-5-20(10-14(22)19(2)3)15(23)13(12)9-21;3-2(4,5)1(6)7/h6-7,12-13H,4-5,8-10H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-2-(5-methylpyrimidin-2-yl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).