(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C13H15BrFN3O3 — CID 122439728

IUPAC(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1
InChIInChI=1S/C13H15BrFN3O3/c1-7-2-8(14)3-10(17-7)5-16-12(19)11-4-9(15)6-18(11)13(20)21/h2-3,9,11H,4-6H2,1H3,(H,16,19)(H,20,21)/t9-,11+/m1/s1
InChIKeyNSWNQMNAOYNJLK-KOLCDFICSA-N
MW360.18 g/mol
LogP1.86
Rot. Bonds3

About (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 122439728) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID122439728
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC Name(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1
InChIInChI=1S/C13H15BrFN3O3/c1-7-2-8(14)3-10(17-7)5-16-12(19)11-4-9(15)6-18(11)13(20)21/h2-3,9,11H,4-6H2,1H3,(H,16,19)(H,20,21)/t9-,11+/m1/s1
InChIKeyNSWNQMNAOYNJLK-KOLCDFICSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-bromo-N-ethyl-6-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 164630367
(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 68515652
(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide
CID 118008032
(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008198
Tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008333
(2S,4R)-tert-butyl 2-(((4-bromo-6-methylpyridin-2-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008336
(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008538
(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439729
Tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122455998
tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122456000
(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
CID 122514977
(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 126622994

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 122439728) is (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is Cc1cc(Br)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1.
What is the InChIKey of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is NSWNQMNAOYNJLK-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c1-7-2-8(14)3-10(17-7)5-16-12(19)11-4-9(15)6-18(11)13(20)21/h2-3,9,11H,4-6H2,1H3,(H,16,19)(H,20,21)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).