(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C12H13BrFN3O3 — CID 120965464

IUPAC(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cc[nH]c(=O)c1Br
InChIInChI=1S/C12H13BrFN3O3/c13-10-6(1-2-16-12(10)20)3-9(18)17-5-7(14)4-8(17)11(15)19/h1-2,7-8H,3-5H2,(H2,15,19)(H,16,20)/t7-,8+/m1/s1
InChIKeyVJJUXGBYFFOMFX-SFYZADRCSA-N
MW346.16 g/mol
LogP0.10
Rot. Bonds3

About (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120965464) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID120965464
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cc[nH]c(=O)c1Br
InChIInChI=1S/C12H13BrFN3O3/c13-10-6(1-2-16-12(10)20)3-9(18)17-5-7(14)4-8(17)11(15)19/h1-2,7-8H,3-5H2,(H2,15,19)(H,16,20)/t7-,8+/m1/s1
InChIKeyVJJUXGBYFFOMFX-SFYZADRCSA-N
XLogP0.10
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 120965464) is (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cc[nH]c(=O)c1Br.
What is the InChIKey of (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VJJUXGBYFFOMFX-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c13-10-6(1-2-16-12(10)20)3-9(18)17-5-7(14)4-8(17)11(15)19/h1-2,7-8H,3-5H2,(H2,15,19)(H,16,20)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 346.16 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120965464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).