(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile

C23H18F2N6O4S — CID 11443650

IUPAC(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C23H18F2N6O4S/c24-18-5-14(31-9-15(35-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-36(33,34)11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/m0/s1
InChIKeyKZIHUGBYUDJCKU-BCVMRJLUSA-N
MW512.50 g/mol
LogP2.08
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile

(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 11443650) has the molecular formula C23H18F2N6O4S and a molecular weight of 512.50 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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile.

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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID11443650
Molecular FormulaC23H18F2N6O4S
Molecular Weight512.50 g/mol
Exact Mass512.11
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C23H18F2N6O4S/c24-18-5-14(31-9-15(35-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-36(33,34)11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/m0/s1
InChIKeyKZIHUGBYUDJCKU-BCVMRJLUSA-N
XLogP2.08
TPSA131.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Related Compounds

(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
(1S,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S)-pyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 91018017
6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile;hydrochloride
CID 69053598
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59854026
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71147960
tert-butyl N-[1-[6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclopropyl]carbamate
CID 68615084
N-[[(5S)-3-[4-[6-[(1S,5R)-6-cyano-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11477249
tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68615178
tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 90700025
tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71048299
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-5-[(5-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71048350
(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310202

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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile?
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile (CID 11443650) is (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile.
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile?
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is KZIHUGBYUDJCKU-BCVMRJLUSA-N. The full InChI is InChI=1S/C23H18F2N6O4S/c24-18-5-14(31-9-15(35-22(31)32)8-30-4-3-28-29-30)6-19(25)21(18)13-1-2-20(27-7-13)23(12-26)16-10-36(33,34)11-17(16)23/h1-7,15-17H,8-11H2/t15-,16-,17+,23?/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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile?
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 512.50 g/mol, XLogP of 2.08, 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]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 11443650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).