2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

C22H23ClFN3O2 — CID 68802608

IUPAC2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C22H23ClFN3O2/c1-14-3-5-18(24)9-17(14)12-27(19-6-4-16(11-25)21(23)10-19)20-7-8-26(13-20)22(29)15(2)28/h3-6,9-10,15,20,28H,7-8,12-13H2,1-2H3/t15-,20?/m0/s1
InChIKeyOLYSPLGWDSKWNE-OOJLDXBWSA-N
MW415.90 g/mol
LogP3.65
Rot. Bonds5

About 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 68802608) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID68802608
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C22H23ClFN3O2/c1-14-3-5-18(24)9-17(14)12-27(19-6-4-16(11-25)21(23)10-19)20-7-8-26(13-20)22(29)15(2)28/h3-6,9-10,15,20,28H,7-8,12-13H2,1-2H3/t15-,20?/m0/s1
InChIKeyOLYSPLGWDSKWNE-OOJLDXBWSA-N
XLogP3.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 71091515
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 68802608) is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is OLYSPLGWDSKWNE-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-14-3-5-18(24)9-17(14)12-27(19-6-4-16(11-25)21(23)10-19)20-7-8-26(13-20)22(29)15(2)28/h3-6,9-10,15,20,28H,7-8,12-13H2,1-2H3/t15-,20?/m0/s1.
What are the key properties of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 415.90 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 68802608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).