3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile

C21H15F2N3O2 — CID 118008798

IUPAC3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(C#CC3CC(F)(F)C3)c2)c1
InChIInChI=1S/C21H15F2N3O2/c22-21(23)8-15(9-21)5-4-14-7-17(12-25-11-14)18-19(28-20(27)26-18)16-3-1-2-13(6-16)10-24/h1-3,6-7,11-12,15,18-19H,8-9H2,(H,26,27)/t18-,19-/m1/s1
InChIKeyZQPWVOBJPDZBJQ-RTBURBONSA-N
MW379.37 g/mol
LogP3.87
Rot. Bonds2

About 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile

3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile (PubChem CID 118008798) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile
PubChem CID118008798
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(C#CC3CC(F)(F)C3)c2)c1
InChIInChI=1S/C21H15F2N3O2/c22-21(23)8-15(9-21)5-4-14-7-17(12-25-11-14)18-19(28-20(27)26-18)16-3-1-2-13(6-16)10-24/h1-3,6-7,11-12,15,18-19H,8-9H2,(H,26,27)/t18-,19-/m1/s1
InChIKeyZQPWVOBJPDZBJQ-RTBURBONSA-N
XLogP3.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile?
The IUPAC name of 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile (CID 118008798) is 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile?
The canonical SMILES for 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile is N#Cc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(C#CC3CC(F)(F)C3)c2)c1.
What is the InChIKey of 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile?
The InChIKey is ZQPWVOBJPDZBJQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c22-21(23)8-15(9-21)5-4-14-7-17(12-25-11-14)18-19(28-20(27)26-18)16-3-1-2-13(6-16)10-24/h1-3,6-7,11-12,15,18-19H,8-9H2,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile?
3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile has a molecular weight of 379.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]benzonitrile is sourced from PubChem (CID 118008798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).