(1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C22H17F2N7O2 — CID 70973576

About (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

(1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 70973576) has the molecular formula C22H17F2N7O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

• Compound Name: (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
• PubChem CID: 70973576
• Molecular Formula: C22H17F2N7O2
• Molecular Weight: 449.42 g/mol
• Exact Mass: 449.14
• IUPAC Name: (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
• SMILES: N#CC1(c2ccc(-c3ccc(N4CC(n5nncc5F)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21
• InChI: InChI=1S/C22H17F2N7O2/c23-17-5-13(30-10-20(33-21(30)32)31-19(24)9-28-29-31)2-3-14(17)12-1-4-18(27-6-12)22(11-25)15-7-26-8-16(15)22/h1-6,9,15-16,20,26H,7-8,10H2/t15-,16+,20?,22?
• InChIKey: JCRRQJUSZCGKIK-UDGVVTHMSA-N
• XLogP: 2.38
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.42
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?

The IUPAC name of (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 70973576) is (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

What is the SMILES notation for (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?

The canonical SMILES for (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3ccc(N4CC(n5nncc5F)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21.

What is the InChIKey of (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?

The InChIKey is JCRRQJUSZCGKIK-UDGVVTHMSA-N. The full InChI is InChI=1S/C22H17F2N7O2/c23-17-5-13(30-10-20(33-21(30)32)31-19(24)9-28-29-31)2-3-14(17)12-1-4-18(27-6-12)22(11-25)15-7-26-8-16(15)22/h1-6,9,15-16,20,26H,7-8,10H2/t15-,16+,20?,22?.

What are the key properties of (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?

(1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 449.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 70973576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).