(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide

C12H15BrFN3O — CID 118008032

IUPAC(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide
SMILESCc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2)n1
InChIInChI=1S/C12H15BrFN3O/c1-7-3-8(13)4-11(16-7)17(2)12(18)10-5-9(14)6-15-10/h3-4,9-10,15H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyLVNJMGCMWKYUNU-ZJUUUORDSA-N
MW316.17 g/mol
LogP1.82
Rot. Bonds2

About (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide

(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide (PubChem CID 118008032) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide
PubChem CID118008032
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide
SMILESCc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2)n1
InChIInChI=1S/C12H15BrFN3O/c1-7-3-8(13)4-11(16-7)17(2)12(18)10-5-9(14)6-15-10/h3-4,9-10,15H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyLVNJMGCMWKYUNU-ZJUUUORDSA-N
XLogP1.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide (CID 118008032) is (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide is Cc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2)n1.
What is the InChIKey of (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LVNJMGCMWKYUNU-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c1-7-3-8(13)4-11(16-7)17(2)12(18)10-5-9(14)6-15-10/h3-4,9-10,15H,5-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide has a molecular weight of 316.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-bromo-6-methyl-2-pyridinyl)-4-fluoro-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).