4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one

C18H19Br3N4O2 — CID 161365871

IUPAC4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one
SMILESO=C(CCCBr)Nc1cccc(Br)n1.O=C1CCCN1c1cccc(Br)n1
InChIInChI=1S/C9H10Br2N2O.C9H9BrN2O/c10-6-2-5-9(14)13-8-4-1-3-7(11)12-8;10-7-3-1-4-8(11-7)12-6-2-5-9(12)13/h1,3-4H,2,5-6H2,(H,12,13,14);1,3-4H,2,5-6H2
InChIKeyVPUMOOKYDGFFRH-UHFFFAOYSA-N
MW563.09 g/mol
LogP4.93
Rot. Bonds5

About 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one

4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one (PubChem CID 161365871) has the molecular formula C18H19Br3N4O2 and a molecular weight of 563.09 g/mol. Its IUPAC name is 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one
PubChem CID161365871
Molecular FormulaC18H19Br3N4O2
Molecular Weight563.09 g/mol
Exact Mass559.91
IUPAC Name4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one
SMILESO=C(CCCBr)Nc1cccc(Br)n1.O=C1CCCN1c1cccc(Br)n1
InChIInChI=1S/C9H10Br2N2O.C9H9BrN2O/c10-6-2-5-9(14)13-8-4-1-3-7(11)12-8;10-7-3-1-4-8(11-7)12-6-2-5-9(12)13/h1,3-4H,2,5-6H2,(H,12,13,14);1,3-4H,2,5-6H2
InChIKeyVPUMOOKYDGFFRH-UHFFFAOYSA-N
XLogP4.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.09
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 107909776
ethane;1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 142348344
1-(6-iodo-2-pyridinyl)pyrrolidin-2-one
CID 146969980
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 166608825
4-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]butanamide;hydrochloride
CID 119692821
N-(5-bromo-6-methyl-2-pyridinyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 71985292
7-amino-5-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449670
1-(6-bromo-2-pyridinyl)-4-chloropyrrolidin-2-one
CID 168689770
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
2,2-dimethyl-N-[4-oxo-4-[3-(2-oxopyrrolidin-1-yl)anilino]butyl]propanamide
CID 32756509
4-chloro-N-[4-oxo-4-[2-(2-oxopyrrolidin-1-yl)anilino]butyl]benzamide
CID 26955432

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one?
The IUPAC name of 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one (CID 161365871) is 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one is O=C(CCCBr)Nc1cccc(Br)n1.O=C1CCCN1c1cccc(Br)n1.
What is the InChIKey of 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one?
The InChIKey is VPUMOOKYDGFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O.C9H9BrN2O/c10-6-2-5-9(14)13-8-4-1-3-7(11)12-8;10-7-3-1-4-8(11-7)12-6-2-5-9(12)13/h1,3-4H,2,5-6H2,(H,12,13,14);1,3-4H,2,5-6H2.
What are the key properties of 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one?
4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one has a molecular weight of 563.09 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-bromo-2-pyridinyl)butanamide;1-(6-bromo-2-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 161365871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).