(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C11H12BrClFN3O — CID 118008725

IUPAC(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H12BrClFN3O/c12-9-1-6(2-10(13)17-9)4-16-11(18)8-3-7(14)5-15-8/h1-2,7-8,15H,3-5H2,(H,16,18)/t7-,8+/m1/s1
InChIKeyJJWVVIZELJIDJL-SFYZADRCSA-N
MW336.59 g/mol
LogP1.81
Rot. Bonds3

About (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118008725) has the molecular formula C11H12BrClFN3O and a molecular weight of 336.59 g/mol. Its IUPAC name is (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118008725
Molecular FormulaC11H12BrClFN3O
Molecular Weight336.59 g/mol
Exact Mass334.98
IUPAC Name(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H12BrClFN3O/c12-9-1-6(2-10(13)17-9)4-16-11(18)8-3-7(14)5-15-8/h1-2,7-8,15H,3-5H2,(H,16,18)/t7-,8+/m1/s1
InChIKeyJJWVVIZELJIDJL-SFYZADRCSA-N
XLogP1.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008086
(2S,4R)-N-[(2-bromo-6-chloro-4-pyridyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008240
Tert-butyl 2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008252
(2S,4R)-tert-butyl 2-(((2,6-dichloropyridin-4-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008253
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008279
(2S,4R)-N-((2-bromopyridin-4-yl)methyl)-4-fluoropyrrolidine-2-carboxamide
CID 118008293
(2S,4R)-N-[(2-chloro-4-pyridyl)methyl]-4-fluoro-pyrrolidine-2-carboxamide
CID 118008319
(2S,4R)-2-[(2-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008356
(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008538
tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019908
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439675
N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123319420

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118008725) is (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JJWVVIZELJIDJL-SFYZADRCSA-N. The full InChI is InChI=1S/C11H12BrClFN3O/c12-9-1-6(2-10(13)17-9)4-16-11(18)8-3-7(14)5-15-8/h1-2,7-8,15H,3-5H2,(H,16,18)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 336.59 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118008725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).