[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone

C20H18F2N4O2 — CID 141269913

IUPAC[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(F)c1)N1CCC[C@H](c2cc(Oc3cccc(F)c3)n[nH]2)C1
InChIInChI=1S/C20H18F2N4O2/c21-15-4-1-5-16(10-15)28-19-11-17(24-25-19)14-3-2-8-26(12-14)20(27)13-6-7-23-18(22)9-13/h1,4-7,9-11,14H,2-3,8,12H2,(H,24,25)/t14-/m0/s1
InChIKeyIGCLPCYGHVSNSJ-AWEZNQCLSA-N
MW384.39 g/mol
LogP3.89
Rot. Bonds4

About [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone

[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone (PubChem CID 141269913) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
PubChem CID141269913
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(F)c1)N1CCC[C@H](c2cc(Oc3cccc(F)c3)n[nH]2)C1
InChIInChI=1S/C20H18F2N4O2/c21-15-4-1-5-16(10-15)28-19-11-17(24-25-19)14-3-2-8-26(12-14)20(27)13-6-7-23-18(22)9-13/h1,4-7,9-11,14H,2-3,8,12H2,(H,24,25)/t14-/m0/s1
InChIKeyIGCLPCYGHVSNSJ-AWEZNQCLSA-N
XLogP3.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone (CID 141269913) is [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone is O=C(c1ccnc(F)c1)N1CCC[C@H](c2cc(Oc3cccc(F)c3)n[nH]2)C1.
What is the InChIKey of [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone?
The InChIKey is IGCLPCYGHVSNSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-15-4-1-5-16(10-15)28-19-11-17(24-25-19)14-3-2-8-26(12-14)20(27)13-6-7-23-18(22)9-13/h1,4-7,9-11,14H,2-3,8,12H2,(H,24,25)/t14-/m0/s1.
What are the key properties of [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone?
[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone has a molecular weight of 384.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 141269913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).