5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane

C24H28BBrF2N4O2 — CID 159428794

IUPAC5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
SMILESC.C.Nc1cncc(-c2cccc(F)c2)c1.Nc1cncc(Br)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C11H9FN2.C6H6BFO2.C5H5BrN2.2CH4/c12-10-3-1-2-8(4-10)9-5-11(13)7-14-6-9;8-6-3-1-2-5(4-6)7(9)10;6-4-1-5(7)3-8-2-4;;/h1-7H,13H2;1-4,9-10H;1-3H,7H2;2*1H4
InChIKeyLQSGVDURGMBPPO-UHFFFAOYSA-N
MW533.23 g/mol
LogP4.67
Rot. Bonds2

About 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane

5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane (PubChem CID 159428794) has the molecular formula C24H28BBrF2N4O2 and a molecular weight of 533.23 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane.

Molecular Properties

Compound Name5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
PubChem CID159428794
Molecular FormulaC24H28BBrF2N4O2
Molecular Weight533.23 g/mol
Exact Mass532.15
IUPAC Name5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
SMILESC.C.Nc1cncc(-c2cccc(F)c2)c1.Nc1cncc(Br)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C11H9FN2.C6H6BFO2.C5H5BrN2.2CH4/c12-10-3-1-2-8(4-10)9-5-11(13)7-14-6-9;8-6-3-1-2-5(4-6)7(9)10;6-4-1-5(7)3-8-2-4;;/h1-7H,13H2;1-4,9-10H;1-3H,7H2;2*1H4
InChIKeyLQSGVDURGMBPPO-UHFFFAOYSA-N
XLogP4.67
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.23
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane?
The IUPAC name of 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane (CID 159428794) is 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane.
What is the SMILES notation for 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane?
The canonical SMILES for 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane is C.C.Nc1cncc(-c2cccc(F)c2)c1.Nc1cncc(Br)c1.OB(O)c1cccc(F)c1.
What is the InChIKey of 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane?
The InChIKey is LQSGVDURGMBPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2.C6H6BFO2.C5H5BrN2.2CH4/c12-10-3-1-2-8(4-10)9-5-11(13)7-14-6-9;8-6-3-1-2-5(4-6)7(9)10;6-4-1-5(7)3-8-2-4;;/h1-7H,13H2;1-4,9-10H;1-3H,7H2;2*1H4.
What are the key properties of 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane?
5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane has a molecular weight of 533.23 g/mol, XLogP of 4.67, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane is sourced from PubChem (CID 159428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).