(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile

C26H35FN6O3 — CID 25222017

IUPAC(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc([C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)CC2)n1
InChIInChI=1S/C26H35FN6O3/c1-17(2)24-30-26(36-31-24)32-12-9-18(10-13-32)5-4-14-35-20-7-8-21(22(27)15-20)23(29)25(34)33-11-3-6-19(33)16-28/h7-8,15,17-19,23H,3-6,9-14,29H2,1-2H3/t19-,23-/m0/s1
InChIKeyUORKYYLYMAZPNU-CVDCTZTESA-N
MW498.60 g/mol
LogP3.92
Rot. Bonds9

About (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25222017) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
PubChem CID25222017
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc([C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)CC2)n1
InChIInChI=1S/C26H35FN6O3/c1-17(2)24-30-26(36-31-24)32-12-9-18(10-13-32)5-4-14-35-20-7-8-21(22(27)15-20)23(29)25(34)33-11-3-6-19(33)16-28/h7-8,15,17-19,23H,3-6,9-14,29H2,1-2H3/t19-,23-/m0/s1
InChIKeyUORKYYLYMAZPNU-CVDCTZTESA-N
XLogP3.92
TPSA121.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile (CID 25222017) is (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile is CC(C)c1noc(N2CCC(CCCOc3ccc([C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)CC2)n1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is UORKYYLYMAZPNU-CVDCTZTESA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-17(2)24-30-26(36-31-24)32-12-9-18(10-13-32)5-4-14-35-20-7-8-21(22(27)15-20)23(29)25(34)33-11-3-6-19(33)16-28/h7-8,15,17-19,23H,3-6,9-14,29H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 498.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).