(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide

C14H19BrFN3O — CID 139563739

IUPAC(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(Br)ncc2F)N(C)[C@H]1C
InChIInChI=1S/C14H19BrFN3O/c1-8-4-12(19(3)9(8)2)14(20)18-6-10-5-13(15)17-7-11(10)16/h5,7-9,12H,4,6H2,1-3H3,(H,18,20)/t8-,9+,12+/m1/s1
InChIKeyMDUGWEYHVFTMLQ-PTRXPTGYSA-N
MW344.23 g/mol
LogP2.33
Rot. Bonds3

About (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide (PubChem CID 139563739) has the molecular formula C14H19BrFN3O and a molecular weight of 344.23 g/mol. Its IUPAC name is (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide
PubChem CID139563739
Molecular FormulaC14H19BrFN3O
Molecular Weight344.23 g/mol
Exact Mass343.07
IUPAC Name(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(Br)ncc2F)N(C)[C@H]1C
InChIInChI=1S/C14H19BrFN3O/c1-8-4-12(19(3)9(8)2)14(20)18-6-10-5-13(15)17-7-11(10)16/h5,7-9,12H,4,6H2,1-3H3,(H,18,20)/t8-,9+,12+/m1/s1
InChIKeyMDUGWEYHVFTMLQ-PTRXPTGYSA-N
XLogP2.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide
CID 44182272
2-methyl-1-(2-methylpropyl)-N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 46942871
2-(2-Oxo-4-pyridin-3-ylpyrrolidin-1-yl)butanamide
CID 22387190
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide
CID 25241634
2-pyridin-3-yl-2-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 72873377
(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 75411375
(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 75411453
(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 75529660
N,N-Dimethyl-2-[3-(pyridin-4-YL)propyl]pyrrolidine-2-carboxamide
CID 110246171
5-(6-Bromopyridin-3-yl)pyrrolidin-2-one
CID 177798824
(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 75411368
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
CID 4599989

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide (CID 139563739) is (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc(Br)ncc2F)N(C)[C@H]1C.
What is the InChIKey of (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide?
The InChIKey is MDUGWEYHVFTMLQ-PTRXPTGYSA-N. The full InChI is InChI=1S/C14H19BrFN3O/c1-8-4-12(19(3)9(8)2)14(20)18-6-10-5-13(15)17-7-11(10)16/h5,7-9,12H,4,6H2,1-3H3,(H,18,20)/t8-,9+,12+/m1/s1.
What are the key properties of (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide has a molecular weight of 344.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139563739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).