tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H25FN4O3 — CID 58229735

IUPACtert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(CO)cc(-c3ccnc(F)c3)n2)CC1
InChIInChI=1S/C20H25FN4O3/c1-20(2,3)28-19(27)25-8-6-24(7-9-25)18-11-14(13-26)10-16(23-18)15-4-5-22-17(21)12-15/h4-5,10-12,26H,6-9,13H2,1-3H3
InChIKeyQFKPQOUYDZNEGQ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229735) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229735
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(CO)cc(-c3ccnc(F)c3)n2)CC1
InChIInChI=1S/C20H25FN4O3/c1-20(2,3)28-19(27)25-8-6-24(7-9-25)18-11-14(13-26)10-16(23-18)15-4-5-22-17(21)12-15/h4-5,10-12,26H,6-9,13H2,1-3H3
InChIKeyQFKPQOUYDZNEGQ-UHFFFAOYSA-N
XLogP2.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58229735) is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(CO)cc(-c3ccnc(F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QFKPQOUYDZNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-20(2,3)28-19(27)25-8-6-24(7-9-25)18-11-14(13-26)10-16(23-18)15-4-5-22-17(21)12-15/h4-5,10-12,26H,6-9,13H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).