1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

C11H11FN4O2 — CID 162376415

IUPAC1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESN#Cc1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C11H11FN4O2/c12-8-6-14-11(15-9(8)5-13)16-3-1-7(2-4-16)10(17)18/h6-7H,1-4H2,(H,17,18)
InChIKeyVVJIBXSVNMUOMQ-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.79
Rot. Bonds2

About 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 162376415) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID162376415
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESN#Cc1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C11H11FN4O2/c12-8-6-14-11(15-9(8)5-13)16-3-1-7(2-4-16)10(17)18/h6-7H,1-4H2,(H,17,18)
InChIKeyVVJIBXSVNMUOMQ-UHFFFAOYSA-N
XLogP0.79
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (CID 162376415) is 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is N#Cc1nc(N2CCC(C(=O)O)CC2)ncc1F.
What is the InChIKey of 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is VVJIBXSVNMUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c12-8-6-14-11(15-9(8)5-13)16-3-1-7(2-4-16)10(17)18/h6-7H,1-4H2,(H,17,18).
What are the key properties of 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 162376415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).