2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile

C22H24ClN3O2 — CID 46224673

IUPAC2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C22H24ClN3O2/c1-15-5-3-4-6-18(15)13-26(19-8-7-17(12-24)21(23)11-19)20-9-10-25(14-20)22(28)16(2)27/h3-8,11,16,20,27H,9-10,13-14H2,1-2H3/t16-,20-/m0/s1
InChIKeyWEGADTMKEWZTLK-JXFKEZNVSA-N
MW397.91 g/mol
LogP3.51
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (PubChem CID 46224673) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
PubChem CID46224673
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C22H24ClN3O2/c1-15-5-3-4-6-18(15)13-26(19-8-7-17(12-24)21(23)11-19)20-9-10-25(14-20)22(28)16(2)27/h3-8,11,16,20,27H,9-10,13-14H2,1-2H3/t16-,20-/m0/s1
InChIKeyWEGADTMKEWZTLK-JXFKEZNVSA-N
XLogP3.51
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(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-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556915
2-chloro-4-(((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 24990485
2-chloro-4-((5-fluoro-2-methylbenzyl)((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)amino)benzonitrile
CID 24990837
2-chloro-4-((2,5-dichlorobenzyl)((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)amino)benzonitrile
CID 24990839
2-Chloro-4-[[(3S)-1-methyl-5-oxo-3-pyrrolidinyl](phenylmethyl)amino]benzonitrile
CID 45268599
(S)-2-chloro-4-((1-methyl-5-oxopyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 45269455
(S)-2-chloro-4-((2-methylbenzyl)(5-oxo-1-propylpyrrolidin-3-yl)amino)benzonitrile
CID 45271120
4-(((3S)-1-sec-butyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)-2-chlorobenzonitrile
CID 45271124
(S)-2-chloro-4-((1-isopropyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272012

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (CID 46224673) is 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is WEGADTMKEWZTLK-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-5-3-4-6-18(15)13-26(19-8-7-17(12-24)21(23)11-19)20-9-10-25(14-20)22(28)16(2)27/h3-8,11,16,20,27H,9-10,13-14H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 46224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).