2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane

C28H28BFN4O4 — CID 176924918

About 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane

2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane (PubChem CID 176924918) has the molecular formula C28H28BFN4O4 and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane
• PubChem CID: 176924918
• Molecular Formula: C28H28BFN4O4
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane
• SMILES: CC.N#CB1Cc2cccc(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)O)C4)c2C1
• InChI: InChI=1S/C26H22BFN4O4.C2H6/c28-17-4-5-22(19(6-17)25(33)34)36-23-11-30-15-31-24(23)32-12-26(13-32)7-18(8-26)35-21-3-1-2-16-9-27(14-29)10-20(16)21;1-2/h1-6,11,15,18H,7-10,12-13H2,(H,33,34);1-2H3
• InChIKey: MZWYOZNABRVTRN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane?

The IUPAC name of 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane (CID 176924918) is 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane.

What is the SMILES notation for 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane?

The canonical SMILES for 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane is CC.N#CB1Cc2cccc(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)O)C4)c2C1.

What is the InChIKey of 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane?

The InChIKey is MZWYOZNABRVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BFN4O4.C2H6/c28-17-4-5-22(19(6-17)25(33)34)36-23-11-30-15-31-24(23)32-12-26(13-32)7-18(8-26)35-21-3-1-2-16-9-27(14-29)10-20(16)21;1-2/h1-6,11,15,18H,7-10,12-13H2,(H,33,34);1-2H3.

What are the key properties of 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane?

2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane has a molecular weight of 514.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(2-cyano-1,3-dihydro-2-benzoborol-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoic acid;ethane is sourced from PubChem (CID 176924918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).