2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C17H17F2N5O — CID 11233253

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIInChI=1S/C17H17F2N5O/c18-13-4-3-11(7-20)12(6-13)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
InChIKeyVLNBEPLPNPXOGE-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]-4-fluorobenzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 11233253) 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]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID11233253
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]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIInChI=1S/C17H17F2N5O/c18-13-4-3-11(7-20)12(6-13)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
InChIKeyVLNBEPLPNPXOGE-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 11233253) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1c(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]-4-fluorobenzonitrile?
The InChIKey is VLNBEPLPNPXOGE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F2N5O/c18-13-4-3-11(7-20)12(6-13)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]-4-fluorobenzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-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]-4-fluorobenzonitrile is sourced from PubChem (CID 11233253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).