(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile

C23H18F2N6O2S — CID 11784913

IUPAC(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CSC[C@@H]21
InChIInChI=1S/C23H18F2N6O2S/c24-18-5-14(31-9-15(33-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-34-11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/m0/s1
InChIKeyLURHBJPCZBTPAW-BCVMRJLUSA-N
MW480.50 g/mol
LogP3.40
Rot. Bonds5

About (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile

(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 11784913) has the molecular formula C23H18F2N6O2S and a molecular weight of 480.50 g/mol. Its IUPAC name is (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID11784913
Molecular FormulaC23H18F2N6O2S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Name(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CSC[C@@H]21
InChIInChI=1S/C23H18F2N6O2S/c24-18-5-14(31-9-15(33-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-34-11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/m0/s1
InChIKeyLURHBJPCZBTPAW-BCVMRJLUSA-N
XLogP3.40
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile (CID 11784913) is (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CSC[C@@H]21.
What is the InChIKey of (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is LURHBJPCZBTPAW-BCVMRJLUSA-N. The full InChI is InChI=1S/C23H18F2N6O2S/c24-18-5-14(31-9-15(33-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-34-11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/m0/s1.
What are the key properties of (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
(1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 480.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 11784913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).