(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid

C21H23F3N8O4 — CID 158785154

IUPAC(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2ncc(F)cn2)C[C@H]1F.O=C(O)[C@@H]1CCN(c2nccn3ncnc23)C[C@H]1F
InChIInChI=1S/C11H12FN5O2.C10H11F2N3O2/c12-8-5-16(3-1-7(8)11(18)19)9-10-14-6-15-17(10)4-2-13-9;11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h2,4,6-8H,1,3,5H2,(H,18,19);3-4,7-8H,1-2,5H2,(H,16,17)/t2*7-,8-/m11/s1
InChIKeyIROUUAHOQZVWHP-GJMKNTOUSA-N
MW508.46 g/mol
LogP1.24
Rot. Bonds4

About (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid

(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid (PubChem CID 158785154) has the molecular formula C21H23F3N8O4 and a molecular weight of 508.46 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid
PubChem CID158785154
Molecular FormulaC21H23F3N8O4
Molecular Weight508.46 g/mol
Exact Mass508.18
IUPAC Name(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2ncc(F)cn2)C[C@H]1F.O=C(O)[C@@H]1CCN(c2nccn3ncnc23)C[C@H]1F
InChIInChI=1S/C11H12FN5O2.C10H11F2N3O2/c12-8-5-16(3-1-7(8)11(18)19)9-10-14-6-15-17(10)4-2-13-9;11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h2,4,6-8H,1,3,5H2,(H,18,19);3-4,7-8H,1-2,5H2,(H,16,17)/t2*7-,8-/m11/s1
InChIKeyIROUUAHOQZVWHP-GJMKNTOUSA-N
XLogP1.24
TPSA149.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid (CID 158785154) is (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid is O=C(O)[C@@H]1CCN(c2ncc(F)cn2)C[C@H]1F.O=C(O)[C@@H]1CCN(c2nccn3ncnc23)C[C@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid?
The InChIKey is IROUUAHOQZVWHP-GJMKNTOUSA-N. The full InChI is InChI=1S/C11H12FN5O2.C10H11F2N3O2/c12-8-5-16(3-1-7(8)11(18)19)9-10-14-6-15-17(10)4-2-13-9;11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h2,4,6-8H,1,3,5H2,(H,18,19);3-4,7-8H,1-2,5H2,(H,16,17)/t2*7-,8-/m11/s1.
What are the key properties of (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid?
(3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid has a molecular weight of 508.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid;(3S,4S)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 158785154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).