tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate

C26H28BrFN4O4 — CID 146241574

IUPACtert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(CO)cc(-c4cc(F)cc(Br)c4)n3)cn2)CC1
InChIInChI=1S/C26H28BrFN4O4/c1-26(2,3)36-25(34)32-8-6-31(7-9-32)23-5-4-21(15-29-23)35-24-11-17(16-33)10-22(30-24)18-12-19(27)14-20(28)13-18/h4-5,10-15,33H,6-9,16H2,1-3H3
InChIKeyLLPGWBZYOISTCE-UHFFFAOYSA-N
MW559.44 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 146241574) has the molecular formula C26H28BrFN4O4 and a molecular weight of 559.44 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID146241574
Molecular FormulaC26H28BrFN4O4
Molecular Weight559.44 g/mol
Exact Mass558.13
IUPAC Nametert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(CO)cc(-c4cc(F)cc(Br)c4)n3)cn2)CC1
InChIInChI=1S/C26H28BrFN4O4/c1-26(2,3)36-25(34)32-8-6-31(7-9-32)23-5-4-21(15-29-23)35-24-11-17(16-33)10-22(30-24)18-12-19(27)14-20(28)13-18/h4-5,10-15,33H,6-9,16H2,1-3H3
InChIKeyLLPGWBZYOISTCE-UHFFFAOYSA-N
XLogP5.39
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate (CID 146241574) is tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(CO)cc(-c4cc(F)cc(Br)c4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LLPGWBZYOISTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O4/c1-26(2,3)36-25(34)32-8-6-31(7-9-32)23-5-4-21(15-29-23)35-24-11-17(16-33)10-22(30-24)18-12-19(27)14-20(28)13-18/h4-5,10-15,33H,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 559.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 146241574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).