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

C24H18F2N8O2 — CID 11785081

IUPAC(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
SMILESN#CN1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIInChI=1S/C24H18F2N8O2/c25-19-5-15(34-9-16(36-23(34)35)8-33-4-3-30-31-33)6-20(26)22(19)14-1-2-21(29-7-14)24(12-27)17-10-32(13-28)11-18(17)24/h1-7,16-18H,8-11H2/t16-,17-,18+,24?/m0/s1
InChIKeyDPNOWNQCKIHMFA-HJHWOVNGSA-N
MW488.46 g/mol
LogP2.45
Rot. Bonds5

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

(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile (PubChem CID 11785081) has the molecular formula C24H18F2N8O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
PubChem CID11785081
Molecular FormulaC24H18F2N8O2
Molecular Weight488.46 g/mol
Exact Mass488.15
IUPAC Name(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
SMILESN#CN1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIInChI=1S/C24H18F2N8O2/c25-19-5-15(34-9-16(36-23(34)35)8-33-4-3-30-31-33)6-20(26)22(19)14-1-2-21(29-7-14)24(12-27)17-10-32(13-28)11-18(17)24/h1-7,16-18H,8-11H2/t16-,17-,18+,24?/m0/s1
InChIKeyDPNOWNQCKIHMFA-HJHWOVNGSA-N
XLogP2.45
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The IUPAC name of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile (CID 11785081) is (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The canonical SMILES for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile is N#CN1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1.
What is the InChIKey of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The InChIKey is DPNOWNQCKIHMFA-HJHWOVNGSA-N. The full InChI is InChI=1S/C24H18F2N8O2/c25-19-5-15(34-9-16(36-23(34)35)8-33-4-3-30-31-33)6-20(26)22(19)14-1-2-21(29-7-14)24(12-27)17-10-32(13-28)11-18(17)24/h1-7,16-18H,8-11H2/t16-,17-,18+,24?/m0/s1.
What are the key properties of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile has a molecular weight of 488.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile is sourced from PubChem (CID 11785081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).