1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

C17H21FN4O2 — CID 56912251

IUPAC1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCC(C)c1ccn(C2(C(=O)O)CCN(c3ccncc3F)CC2)n1
InChIInChI=1S/C17H21FN4O2/c1-12(2)14-4-8-22(20-14)17(16(23)24)5-9-21(10-6-17)15-3-7-19-11-13(15)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,24)
InChIKeyDXJDLMXTTVWSLF-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56912251) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56912251
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCC(C)c1ccn(C2(C(=O)O)CCN(c3ccncc3F)CC2)n1
InChIInChI=1S/C17H21FN4O2/c1-12(2)14-4-8-22(20-14)17(16(23)24)5-9-21(10-6-17)15-3-7-19-11-13(15)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,24)
InChIKeyDXJDLMXTTVWSLF-UHFFFAOYSA-N
XLogP2.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56912251) is 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is CC(C)c1ccn(C2(C(=O)O)CCN(c3ccncc3F)CC2)n1.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is DXJDLMXTTVWSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12(2)14-4-8-22(20-14)17(16(23)24)5-9-21(10-6-17)15-3-7-19-11-13(15)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,24).
What are the key properties of 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56912251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).