N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide

C17H13BrFN3O3 — CID 110495811

IUPACN-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ncc(F)cc1Br
InChIInChI=1S/C17H13BrFN3O3/c18-13-8-10(19)9-20-15(13)21-14(23)6-3-7-22-16(24)11-4-1-2-5-12(11)17(22)25/h1-2,4-5,8-9H,3,6-7H2,(H,20,21,23)
InChIKeyUKJPNKOQEODFFJ-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.00
Rot. Bonds5

About N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide

N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 110495811) has the molecular formula C17H13BrFN3O3 and a molecular weight of 406.21 g/mol. Its IUPAC name is N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID110495811
Molecular FormulaC17H13BrFN3O3
Molecular Weight406.21 g/mol
Exact Mass405.01
IUPAC NameN-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ncc(F)cc1Br
InChIInChI=1S/C17H13BrFN3O3/c18-13-8-10(19)9-20-15(13)21-14(23)6-3-7-22-16(24)11-4-1-2-5-12(11)17(22)25/h1-2,4-5,8-9H,3,6-7H2,(H,20,21,23)
InChIKeyUKJPNKOQEODFFJ-UHFFFAOYSA-N
XLogP3.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-difluorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 34169021
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
6-(1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylhexanamide
CID 565136
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 719768
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
6-(1,3-dioxoisoindol-2-yl)-N-(1-methylpyrazol-3-yl)hexanamide
CID 19405045
N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
6-(1,3-dioxoisoindol-2-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]hexanamide
CID 19399871

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 110495811) is N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ncc(F)cc1Br.
What is the InChIKey of N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is UKJPNKOQEODFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3/c18-13-8-10(19)9-20-15(13)21-14(23)6-3-7-22-16(24)11-4-1-2-5-12(11)17(22)25/h1-2,4-5,8-9H,3,6-7H2,(H,20,21,23).
What are the key properties of N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 406.21 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-fluoro-2-pyridinyl)-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 110495811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).