(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide

C18H15BrN4O3 — CID 126643233

IUPAC(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15BrN4O3/c19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26/h1-7,12,15,20H,8-9H2,(H,21,22,24)/t12-,15+/m1/s1
InChIKeyQLJDHMFPRTWSDV-DOMZBBRYSA-N
MW415.25 g/mol
LogP1.81
Rot. Bonds3

About (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide

(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 126643233) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide
PubChem CID126643233
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15BrN4O3/c19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26/h1-7,12,15,20H,8-9H2,(H,21,22,24)/t12-,15+/m1/s1
InChIKeyQLJDHMFPRTWSDV-DOMZBBRYSA-N
XLogP1.81
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 126653838
N-(6-bromo-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 43520512
N-(6-bromo-2-pyridinyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43520475
N-(6-bromo-2-pyridinyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 166772337
2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione
CID 58512479
N-(6-bromo-2-pyridinyl)-5-methylpyrrolidine-2-carboxamide
CID 140776721
[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
CID 126623416
N-(6-bromo-2-pyridinyl)-4-methylpiperidine-1-carboxamide
CID 79160532
N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
CID 166772445
(1S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175857408
N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
CID 43520432
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide (CID 126643233) is (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is QLJDHMFPRTWSDV-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26/h1-7,12,15,20H,8-9H2,(H,21,22,24)/t12-,15+/m1/s1.
What are the key properties of (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide?
(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 415.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).