6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

C16H13ClFN5O — CID 136589228

IUPAC6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCN1C(=O)C[C@H](Nc2cncc(C#N)n2)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClFN5O/c1-23-15(24)5-13(22-14-8-20-7-10(6-19)21-14)16(23)9-2-3-11(17)12(18)4-9/h2-4,7-8,13,16H,5H2,1H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyMCZJTOVKGBUQMM-XJKSGUPXSA-N
MW345.77 g/mol
LogP2.52
Rot. Bonds3

About 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 136589228) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID136589228
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCN1C(=O)C[C@H](Nc2cncc(C#N)n2)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClFN5O/c1-23-15(24)5-13(22-14-8-20-7-10(6-19)21-14)16(23)9-2-3-11(17)12(18)4-9/h2-4,7-8,13,16H,5H2,1H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyMCZJTOVKGBUQMM-XJKSGUPXSA-N
XLogP2.52
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 136589228) is 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is CN1C(=O)C[C@H](Nc2cncc(C#N)n2)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is MCZJTOVKGBUQMM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c1-23-15(24)5-13(22-14-8-20-7-10(6-19)21-14)16(23)9-2-3-11(17)12(18)4-9/h2-4,7-8,13,16H,5H2,1H3,(H,21,22)/t13-,16+/m0/s1.
What are the key properties of 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 345.77 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 136589228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).