(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile

C29H22FN9O2 — CID 11387255

IUPAC(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3[C@H](C2)C3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)nc1
InChIInChI=1S/C29H22FN9O2/c30-25-9-20(39-14-21(41-28(39)40)13-38-8-7-35-36-38)3-4-22(25)19-2-5-26(33-12-19)29(17-32)23-15-37(16-24(23)29)27-6-1-18(10-31)11-34-27/h1-9,11-12,21,23-24H,13-16H2/t21-,23-,24+,29?/m0/s1
InChIKeyKFOZZLCFTDVLET-JRNBTVNOSA-N
MW547.55 g/mol
LogP3.30
Rot. Bonds6

About (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile

(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile (PubChem CID 11387255) has the molecular formula C29H22FN9O2 and a molecular weight of 547.55 g/mol. Its IUPAC name is (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile
PubChem CID11387255
Molecular FormulaC29H22FN9O2
Molecular Weight547.55 g/mol
Exact Mass547.19
IUPAC Name(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3[C@H](C2)C3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)nc1
InChIInChI=1S/C29H22FN9O2/c30-25-9-20(39-14-21(41-28(39)40)13-38-8-7-35-36-38)3-4-22(25)19-2-5-26(33-12-19)29(17-32)23-15-37(16-24(23)29)27-6-1-18(10-31)11-34-27/h1-9,11-12,21,23-24H,13-16H2/t21-,23-,24+,29?/m0/s1
InChIKeyKFOZZLCFTDVLET-JRNBTVNOSA-N
XLogP3.30
TPSA136.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile?
The IUPAC name of (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile (CID 11387255) is (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile.
What is the SMILES notation for (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile?
The canonical SMILES for (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile is N#Cc1ccc(N2C[C@@H]3[C@H](C2)C3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)nc1.
What is the InChIKey of (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile?
The InChIKey is KFOZZLCFTDVLET-JRNBTVNOSA-N. The full InChI is InChI=1S/C29H22FN9O2/c30-25-9-20(39-14-21(41-28(39)40)13-38-8-7-35-36-38)3-4-22(25)19-2-5-26(33-12-19)29(17-32)23-15-37(16-24(23)29)27-6-1-18(10-31)11-34-27/h1-9,11-12,21,23-24H,13-16H2/t21-,23-,24+,29?/m0/s1.
What are the key properties of (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile?
(1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile has a molecular weight of 547.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-cyano-2-pyridinyl)-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-6-carbonitrile is sourced from PubChem (CID 11387255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).