(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

C28H26F2N8O3 — CID 91018017

IUPAC(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
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CN(C(=O)[C@@H]3CCCN3)C[C@@H]21
InChIInChI=1S/C28H26F2N8O3/c29-21-8-17(38-12-18(41-27(38)40)11-37-7-6-34-35-37)9-22(30)25(21)16-3-4-24(33-10-16)28(15-31)19-13-36(14-20(19)28)26(39)23-2-1-5-32-23/h3-4,6-10,18-20,23,32H,1-2,5,11-14H2/t18-,19-,20-,23-/m0/s1
InChIKeyCEPBPQPNFYRSMC-MXBUBSDBSA-N
MW560.57 g/mol
LogP2.25
Rot. Bonds6

About (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

(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 (PubChem CID 91018017) has the molecular formula C28H26F2N8O3 and a molecular weight of 560.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91018017
Molecular FormulaC28H26F2N8O3
Molecular Weight560.57 g/mol
Exact Mass560.21
IUPAC Name(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
SMILESN#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CN(C(=O)[C@@H]3CCCN3)C[C@@H]21
InChIInChI=1S/C28H26F2N8O3/c29-21-8-17(38-12-18(41-27(38)40)11-37-7-6-34-35-37)9-22(30)25(21)16-3-4-24(33-10-16)28(15-31)19-13-36(14-20(19)28)26(39)23-2-1-5-32-23/h3-4,6-10,18-20,23,32H,1-2,5,11-14H2/t18-,19-,20-,23-/m0/s1
InChIKeyCEPBPQPNFYRSMC-MXBUBSDBSA-N
XLogP2.25
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CN(C(=O)[C@@H]3CCCN3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is CEPBPQPNFYRSMC-MXBUBSDBSA-N. The full InChI is InChI=1S/C28H26F2N8O3/c29-21-8-17(38-12-18(41-27(38)40)11-37-7-6-34-35-37)9-22(30)25(21)16-3-4-24(33-10-16)28(15-31)19-13-36(14-20(19)28)26(39)23-2-1-5-32-23/h3-4,6-10,18-20,23,32H,1-2,5,11-14H2/t18-,19-,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.57 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91018017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).