2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile

C17H17F2N5O — CID 11256457

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIInChI=1S/C17H17F2N5O/c18-13-4-3-11(12(6-13)7-20)9-24-16(25)15(19)8-22-17(24)23-5-1-2-14(21)10-23/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1
InChIKeyBWZLUCZZHLODDA-CQSZACIVSA-N
MW345.35 g/mol
LogP1.37
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 11256457) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
PubChem CID11256457
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIInChI=1S/C17H17F2N5O/c18-13-4-3-11(12(6-13)7-20)9-24-16(25)15(19)8-22-17(24)23-5-1-2-14(21)10-23/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1
InChIKeyBWZLUCZZHLODDA-CQSZACIVSA-N
XLogP1.37
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile 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-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 69286867
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 23069613
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile
CID 129127760
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile (CID 11256457) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile?
The InChIKey is BWZLUCZZHLODDA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F2N5O/c18-13-4-3-11(12(6-13)7-20)9-24-16(25)15(19)8-22-17(24)23-5-1-2-14(21)10-23/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 345.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 11256457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).