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

C19H16ClF2N3O — CID 45268600

IUPAC2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H16ClF2N3O/c1-24-11-16(8-19(24)26)25(10-13-2-4-14(21)6-18(13)22)15-5-3-12(9-23)17(20)7-15/h2-7,16H,8,10-11H2,1H3/t16-/m0/s1
InChIKeyQKCIZQYBDUNHIE-INIZCTEOSA-N
MW375.81 g/mol
LogP3.73
Rot. Bonds4

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

2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45268600) has the molecular formula C19H16ClF2N3O and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
PubChem CID45268600
Molecular FormulaC19H16ClF2N3O
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H16ClF2N3O/c1-24-11-16(8-19(24)26)25(10-13-2-4-14(21)6-18(13)22)15-5-3-12(9-23)17(20)7-15/h2-7,16H,8,10-11H2,1H3/t16-/m0/s1
InChIKeyQKCIZQYBDUNHIE-INIZCTEOSA-N
XLogP3.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-4-((2-bromobenzyl)(1-propionylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 46224706
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122
2-chloro-4-(((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 24990485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (CID 45268600) is 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is CN1C[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)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is QKCIZQYBDUNHIE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClF2N3O/c1-24-11-16(8-19(24)26)25(10-13-2-4-14(21)6-18(13)22)15-5-3-12(9-23)17(20)7-15/h2-7,16H,8,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 375.81 g/mol, XLogP of 3.73, 4 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)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45268600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).