(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one

C22H15F2N3O2 — CID 69282019

IUPAC(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
SMILESNc1cccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)c1
InChIInChI=1S/C22H15F2N3O2/c23-16-6-7-19(24)18(10-16)21-20(27-22(28)29-21)15-8-14(11-26-12-15)5-4-13-2-1-3-17(25)9-13/h1-3,6-12,20-21H,25H2,(H,27,28)/t20-,21-/m1/s1
InChIKeyNCIHSUAILIKZRS-NHCUHLMSSA-N
MW391.38 g/mol
LogP3.86
Rot. Bonds2

About (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one

(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 69282019) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
PubChem CID69282019
Molecular FormulaC22H15F2N3O2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
SMILESNc1cccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)c1
InChIInChI=1S/C22H15F2N3O2/c23-16-6-7-19(24)18(10-16)21-20(27-22(28)29-21)15-8-14(11-26-12-15)5-4-13-2-1-3-17(25)9-13/h1-3,6-12,20-21H,25H2,(H,27,28)/t20-,21-/m1/s1
InChIKeyNCIHSUAILIKZRS-NHCUHLMSSA-N
XLogP3.86
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 69281936
4-[2-[5-[(4R,5R)-5-(2,5-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-3-pyridinyl]ethynyl]benzonitrile
CID 70945675
(4R,5R)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4R,5S)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 158511546
(4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 158837271
(4R)-5-(2,5-difluorophenyl)-4-(5-pyrazin-2-yl-3-pyridinyl)-1,3-oxazolidin-2-one
CID 70958381
(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 70957308
(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one
CID 69084413
4-[(4R,5R)-2-oxo-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-5-yl]benzonitrile
CID 69094289
(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
CID 118008791
(4R,5R)-5-(3-fluorophenyl)-4-[5-(4-methoxybut-1-ynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 133081516
(4R,5R)-4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081724
4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081725

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one (CID 69282019) is (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one is Nc1cccc(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cc(F)ccc3F)c2)c1.
What is the InChIKey of (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is NCIHSUAILIKZRS-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c23-16-6-7-19(24)18(10-16)21-20(27-22(28)29-21)15-8-14(11-26-12-15)5-4-13-2-1-3-17(25)9-13/h1-3,6-12,20-21H,25H2,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 391.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[2-(3-aminophenyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69282019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).