(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C22H24N4O2 — CID 10362182

IUPAC(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24N4O2/c1-2-18-7-8-19(14-24)26(18)22(27)15-25-17-5-11-21(12-6-17)28-20-9-3-16(13-23)4-10-20/h1,3-4,9-10,17-19,21,25H,5-8,11-12,15H2/t17?,18-,19-,21?/m0/s1
InChIKeyACOYGHMKNSHYDA-JMDAGXMHSA-N
MW376.46 g/mol
LogP2.35
Rot. Bonds5

About (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10362182) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10362182
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24N4O2/c1-2-18-7-8-19(14-24)26(18)22(27)15-25-17-5-11-21(12-6-17)28-20-9-3-16(13-23)4-10-20/h1,3-4,9-10,17-19,21,25H,5-8,11-12,15H2/t17?,18-,19-,21?/m0/s1
InChIKeyACOYGHMKNSHYDA-JMDAGXMHSA-N
XLogP2.35
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10362182) is (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is ACOYGHMKNSHYDA-JMDAGXMHSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-18-7-8-19(14-24)26(18)22(27)15-25-17-5-11-21(12-6-17)28-20-9-3-16(13-23)4-10-20/h1,3-4,9-10,17-19,21,25H,5-8,11-12,15H2/t17?,18-,19-,21?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10362182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).