2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid

C20H21F4N5O4 — CID 172990412

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H][13C]([2H])([2H])n1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C18H20FN5O2.C2HF3O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;(H,6,7)/t15-;/m1./s1/i1+1D3;
InChIKeyRPRCIXKRLHWPJO-NPAXVIRRSA-N
MW475.42 g/mol
LogP1.17
Rot. Bonds4

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172990412) has the molecular formula C20H21F4N5O4 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID172990412
Molecular FormulaC20H21F4N5O4
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H][13C]([2H])([2H])n1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C18H20FN5O2.C2HF3O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;(H,6,7)/t15-;/m1./s1/i1+1D3;
InChIKeyRPRCIXKRLHWPJO-NPAXVIRRSA-N
XLogP1.17
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;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

Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
CID 163658596
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 123997296
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
CID 155540375
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[[2-[(methylideneamino)methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 126516969

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid (CID 172990412) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H][13C]([2H])([2H])n1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RPRCIXKRLHWPJO-NPAXVIRRSA-N. The full InChI is InChI=1S/C18H20FN5O2.C2HF3O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;(H,6,7)/t15-;/m1./s1/i1+1D3;.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 475.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172990412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).