(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide

C13H14FN3O — CID 61178083

IUPAC(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H14FN3O/c1-8-10(14)5-9(7-15)6-12(8)17-13(18)11-3-2-4-16-11/h5-6,11,16H,2-4H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKXPODIYMZIMVFS-NSHDSACASA-N
MW247.27 g/mol
LogP1.70
Rot. Bonds2

About (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide

(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 61178083) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID61178083
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H14FN3O/c1-8-10(14)5-9(7-15)6-12(8)17-13(18)11-3-2-4-16-11/h5-6,11,16H,2-4H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKXPODIYMZIMVFS-NSHDSACASA-N
XLogP1.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 103586065
N-(3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281809
(2S)-N-(2-cyano-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 82015903
N-(2,5-difluoro-4-methylphenyl)piperidine-2-carboxamide
CID 103586007
N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 82495828
N-(4-hydroxy-2,3,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 89036511
N-(2-amino-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 110481295
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
(2R)-N-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 113264214
(2R)-N-(2,3,5,6-tetrafluorophenyl)pyrrolidine-2-carboxamide
CID 107641757
N-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxamide
CID 55119315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide (CID 61178083) is (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide is Cc1c(F)cc(C#N)cc1NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is KXPODIYMZIMVFS-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-10(14)5-9(7-15)6-12(8)17-13(18)11-3-2-4-16-11/h5-6,11,16H,2-4H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide?
(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 247.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 61178083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).