2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile

C21H20ClF2N3O — CID 59516209

IUPAC2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCCN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H20ClF2N3O/c1-2-7-26-13-18(10-21(26)28)27(12-15-3-5-16(23)8-20(15)24)17-6-4-14(11-25)19(22)9-17/h3-6,8-9,18H,2,7,10,12-13H2,1H3/t18-/m0/s1
InChIKeyQJFXWJPQQALUFA-SFHVURJKSA-N
MW403.86 g/mol
LogP4.51
Rot. Bonds6

About 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59516209) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID59516209
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCCN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H20ClF2N3O/c1-2-7-26-13-18(10-21(26)28)27(12-15-3-5-16(23)8-20(15)24)17-6-4-14(11-25)19(22)9-17/h3-6,8-9,18H,2,7,10,12-13H2,1H3/t18-/m0/s1
InChIKeyQJFXWJPQQALUFA-SFHVURJKSA-N
XLogP4.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile
CID 59516296
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
CID 59516185
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 59516232
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516208
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
CID 59454882
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile (CID 59516209) is 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile is CCCN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is QJFXWJPQQALUFA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c1-2-7-26-13-18(10-21(26)28)27(12-15-3-5-16(23)8-20(15)24)17-6-4-14(11-25)19(22)9-17/h3-6,8-9,18H,2,7,10,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 403.86 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59516209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).