(1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride

C32H34BClF3N7O3 — CID 176923407

About (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride

(1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride (PubChem CID 176923407) has the molecular formula C32H34BClF3N7O3 and a molecular weight of 667.93 g/mol. Its IUPAC name is (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride.

Molecular Properties

• Compound Name: (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride
• PubChem CID: 176923407
• Molecular Formula: C32H34BClF3N7O3
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.25
• IUPAC Name: (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1/N=C(C(\Cl)=N/NC=O)/N1CC2(CC(Oc3ccnc4c3CB(C#N)CC4)C2)C1)C1CC(F)(F)C1
• InChI: InChI=1S/C32H34BClF3N7O3/c1-19(2)44(21-10-32(36,37)11-21)30(46)23-9-20(35)3-4-26(23)41-29(28(34)42-40-18-45)43-15-31(16-43)12-22(13-31)47-27-6-8-39-25-5-7-33(17-38)14-24(25)27/h3-4,6,8-9,18-19,21-22H,5,7,10-16H2,1-2H3,(H,40,45)/b41-29+,42-28+
• InChIKey: RGGWZIKOIYPBJQ-BFLPGTRMSA-N
• XLogP: 4.94
• TPSA: 123.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride?

The IUPAC name of (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride (CID 176923407) is (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride.

What is the SMILES notation for (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride?

The canonical SMILES for (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride is CC(C)N(C(=O)c1cc(F)ccc1/N=C(C(\Cl)=N/NC=O)/N1CC2(CC(Oc3ccnc4c3CB(C#N)CC4)C2)C1)C1CC(F)(F)C1.

What is the InChIKey of (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride?

The InChIKey is RGGWZIKOIYPBJQ-BFLPGTRMSA-N. The full InChI is InChI=1S/C32H34BClF3N7O3/c1-19(2)44(21-10-32(36,37)11-21)30(46)23-9-20(35)3-4-26(23)41-29(28(34)42-40-18-45)43-15-31(16-43)12-22(13-31)47-27-6-8-39-25-5-7-33(17-38)14-24(25)27/h3-4,6,8-9,18-19,21-22H,5,7,10-16H2,1-2H3,(H,40,45)/b41-29+,42-28+.

What are the key properties of (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride?

(1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride has a molecular weight of 667.93 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride is sourced from PubChem (CID 176923407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).