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

C21H28ClN3O2 — CID 24990489

IUPAC2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@@H](O)C(=O)N1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H28ClN3O2/c1-15(26)21(27)24-10-9-19(14-24)25(13-16-5-3-2-4-6-16)18-8-7-17(12-23)20(22)11-18/h7-8,11,15-16,19,26H,2-6,9-10,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyRNGYKUYXDBPHQO-BEFAXECRSA-N
MW389.93 g/mol
LogP3.58
Rot. Bonds5

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

2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 24990489) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID24990489
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@@H](O)C(=O)N1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H28ClN3O2/c1-15(26)21(27)24-10-9-19(14-24)25(13-16-5-3-2-4-6-16)18-8-7-17(12-23)20(22)11-18/h7-8,11,15-16,19,26H,2-6,9-10,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyRNGYKUYXDBPHQO-BEFAXECRSA-N
XLogP3.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 24990489) is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is C[C@@H](O)C(=O)N1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is RNGYKUYXDBPHQO-BEFAXECRSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-15(26)21(27)24-10-9-19(14-24)25(13-16-5-3-2-4-6-16)18-8-7-17(12-23)20(22)11-18/h7-8,11,15-16,19,26H,2-6,9-10,13-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 389.93 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 24990489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).