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

C21H25FN4O4 — CID 46901380

IUPACtert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(F)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H25FN4O4/c1-21(2,3)30-20(28)26-9-7-25(8-10-26)18-13-15(19(27)29-4)11-16(24-18)14-5-6-23-17(22)12-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeyCBXOTHVMMLVTGZ-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46901380) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46901380
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(F)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H25FN4O4/c1-21(2,3)30-20(28)26-9-7-25(8-10-26)18-13-15(19(27)29-4)11-16(24-18)14-5-6-23-17(22)12-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeyCBXOTHVMMLVTGZ-UHFFFAOYSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (CID 46901380) is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(-c2ccnc(F)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CBXOTHVMMLVTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-21(2,3)30-20(28)26-9-7-25(8-10-26)18-13-15(19(27)29-4)11-16(24-18)14-5-6-23-17(22)12-14/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46901380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).