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

C23H13F2N3O2 — CID 70945675

IUPAC4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)cc1
InChIInChI=1S/C23H13F2N3O2/c24-18-7-8-20(25)19(10-18)22-21(28-23(29)30-22)17-9-16(12-27-13-17)6-3-14-1-4-15(11-26)5-2-14/h1-2,4-5,7-10,12-13,21-22H,(H,28,29)/t21-,22-/m1/s1
InChIKeyBZXYDDSKFYWAJS-FGZHOGPDSA-N
MW401.37 g/mol
LogP4.15
Rot. Bonds2

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

4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile (PubChem CID 70945675) has the molecular formula C23H13F2N3O2 and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile
PubChem CID70945675
Molecular FormulaC23H13F2N3O2
Molecular Weight401.37 g/mol
Exact Mass401.10
IUPAC Name4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)cc1
InChIInChI=1S/C23H13F2N3O2/c24-18-7-8-20(25)19(10-18)22-21(28-23(29)30-22)17-9-16(12-27-13-17)6-3-14-1-4-15(11-26)5-2-14/h1-2,4-5,7-10,12-13,21-22H,(H,28,29)/t21-,22-/m1/s1
InChIKeyBZXYDDSKFYWAJS-FGZHOGPDSA-N
XLogP4.15
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.15
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 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile (CID 70945675) is 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)cc1.
What is the InChIKey of 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile?
The InChIKey is BZXYDDSKFYWAJS-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H13F2N3O2/c24-18-7-8-20(25)19(10-18)22-21(28-23(29)30-22)17-9-16(12-27-13-17)6-3-14-1-4-15(11-26)5-2-14/h1-2,4-5,7-10,12-13,21-22H,(H,28,29)/t21-,22-/m1/s1.
What are the key properties of 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile?
4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile has a molecular weight of 401.37 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile is sourced from PubChem (CID 70945675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).