2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H79B3Br2FN9O6 — CID 162164516

IUPAC2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1.CN1CCNCC1.Fc1ccc(Br)nc1
InChIInChI=1S/C16H26BN3O2.C12H24B2O4.C10H14BrN3.C5H3BrFN.C5H12N2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(7)3-8-5;1-7-4-2-6-3-5-7/h6-7,12H,8-11H2,1-5H3;1-8H3;2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3
InChIKeyZMYDKAGZPNTXCP-UHFFFAOYSA-N
MW1089.46 g/mol
LogP6.48
Rot. Bonds4

About 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162164516) has the molecular formula C48H79B3Br2FN9O6 and a molecular weight of 1089.46 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162164516
Molecular FormulaC48H79B3Br2FN9O6
Molecular Weight1089.46 g/mol
Exact Mass1087.48
IUPAC Name2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1.CN1CCNCC1.Fc1ccc(Br)nc1
InChIInChI=1S/C16H26BN3O2.C12H24B2O4.C10H14BrN3.C5H3BrFN.C5H12N2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(7)3-8-5;1-7-4-2-6-3-5-7/h6-7,12H,8-11H2,1-5H3;1-8H3;2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3
InChIKeyZMYDKAGZPNTXCP-UHFFFAOYSA-N
XLogP6.48
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.46
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

5-Bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)pyridin-2-amine
CID 158319172
CID 159227416
CID 159227416
bis(5-bromo-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyridin-2-amine);2-fluoro-3-(trifluoromethyl)pyridine;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine;bis(N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyridin-2-amine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160547479
5-Bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;3-(trifluoromethyl)pyridin-2-amine
CID 161429340
5-bromo-N-methyl-N-(oxan-4-yl)pyridin-2-amine;2-bromo-5-nitropyridine;N-methyl-5-nitro-N-(oxan-4-yl)pyridin-2-amine;N-methyloxan-4-amine;2-N-methyl-2-N-(oxan-4-yl)pyridine-2,5-diamine;N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;molecular hydrogen;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157513266
Tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2,5-dibromopyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157565272
5-Bromopyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157914055
CID 157985432
CID 157985432
CID 158130724
CID 158130724
4-(5-Bromo-2-pyridinyl)morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158231462
CID 158311663
CID 158311663
CID 158696242
CID 158696242

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162164516) is 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1.CN1CCNCC1.Fc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ZMYDKAGZPNTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O2.C12H24B2O4.C10H14BrN3.C5H3BrFN.C5H12N2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(7)3-8-5;1-7-4-2-6-3-5-7/h6-7,12H,8-11H2,1-5H3;1-8H3;2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3.
What are the key properties of 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1089.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine;1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162164516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).