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

C22H23ClFN3O2 — CID 24990837

IUPAC2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(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-YWZLYKJASA-N
MW415.90 g/mol
LogP3.65
Rot. Bonds5

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

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 24990837) 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-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID24990837
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(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-YWZLYKJASA-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 24990837) is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is OLYSPLGWDSKWNE-YWZLYKJASA-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-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-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-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 24990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).