4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C11H9BrF3N5O — CID 168657860

IUPAC4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9BrF3N5O/c12-7-1-2-8(18-10(7)11(13,14)15)20-5-6(3-9(20)21)4-17-19-16/h1-2,6H,3-5H2
InChIKeyHCEXWHGCOREZAM-UHFFFAOYSA-N
MW364.13 g/mol
LogP3.53
Rot. Bonds3

About 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 168657860) has the molecular formula C11H9BrF3N5O and a molecular weight of 364.13 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID168657860
Molecular FormulaC11H9BrF3N5O
Molecular Weight364.13 g/mol
Exact Mass362.99
IUPAC Name4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9BrF3N5O/c12-7-1-2-8(18-10(7)11(13,14)15)20-5-6(3-9(20)21)4-17-19-16/h1-2,6H,3-5H2
InChIKeyHCEXWHGCOREZAM-UHFFFAOYSA-N
XLogP3.53
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
4-(azidomethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-one
CID 168656926
4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
CID 168657877
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168656790
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidin-2-one
CID 168658526
6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168658371
4-(azidomethyl)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168656638
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
CID 168657559
4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one
CID 168657621
S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706691
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 168657860) is 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is HCEXWHGCOREZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N5O/c12-7-1-2-8(18-10(7)11(13,14)15)20-5-6(3-9(20)21)4-17-19-16/h1-2,6H,3-5H2.
What are the key properties of 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 364.13 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 168657860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).