(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide

C13H12ClF2N3O — CID 168877129

IUPAC(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H12ClF2N3O/c1-19(10-3-2-8(15)11(14)12(10)16)13(20)9-4-7(5-17)6-18-9/h2-3,7,9,18H,4,6H2,1H3/t7-,9+/m1/s1
InChIKeySOEVJGXHIXUZJI-APPZFPTMSA-N
MW299.71 g/mol
LogP2.08
Rot. Bonds2

About (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide

(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide (PubChem CID 168877129) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
PubChem CID168877129
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H12ClF2N3O/c1-19(10-3-2-8(15)11(14)12(10)16)13(20)9-4-7(5-17)6-18-9/h2-3,7,9,18H,4,6H2,1H3/t7-,9+/m1/s1
InChIKeySOEVJGXHIXUZJI-APPZFPTMSA-N
XLogP2.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
CID 168877156
(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 176648273
N-(2-fluorophenyl)-N,4-dimethylpiperidine-2-carboxamide
CID 114423883
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 139534290
3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
CID 171482133
3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
CID 171482129
aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
CID 171837479
(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 125138836
N-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 61214201
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360
(1R)-N-(2,4-difluoro-3-methylphenyl)-N-methyl-3-oxocyclopentane-1-carboxamide
CID 176648271
N-(3-fluorophenyl)-N,5-dimethylpiperazine-2-carboxamide
CID 63103326

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide (CID 168877129) is (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SOEVJGXHIXUZJI-APPZFPTMSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-19(10-3-2-8(15)11(14)12(10)16)13(20)9-4-7(5-17)6-18-9/h2-3,7,9,18H,4,6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide has a molecular weight of 299.71 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 168877129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).