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

C20H14F4N2O2 — CID 118019351

IUPAC(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIInChI=1S/C20H14F4N2O2/c21-14-3-4-16(22)15(6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1
InChIKeyLETYMEZFWSGGHO-QZTJIDSGSA-N
MW390.34 g/mol
LogP4.28
Rot. Bonds2

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

(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 118019351) has the molecular formula C20H14F4N2O2 and a molecular weight of 390.34 g/mol. Its IUPAC name is (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
PubChem CID118019351
Molecular FormulaC20H14F4N2O2
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIInChI=1S/C20H14F4N2O2/c21-14-3-4-16(22)15(6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1
InChIKeyLETYMEZFWSGGHO-QZTJIDSGSA-N
XLogP4.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one (CID 118019351) is (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one is O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cc(F)ccc2F)O1.
What is the InChIKey of (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is LETYMEZFWSGGHO-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H14F4N2O2/c21-14-3-4-16(22)15(6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1.
What are the key properties of (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 390.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-pyridinyl]-5-(2,5-difluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118019351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).