tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C37H36F6N6O3 — CID 171629924

About tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 171629924) has the molecular formula C37H36F6N6O3 and a molecular weight of 726.72 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 171629924
• Molecular Formula: C37H36F6N6O3
• Molecular Weight: 726.72 g/mol
• Exact Mass: 726.28
• IUPAC Name: tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)c4cncc(-c5ccnnc5)n4)ccc(Oc4ccc(F)cc4F)c3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C37H36F6N6O3/c1-35(2,3)52-34(50)48-15-11-36(12-16-48)10-4-14-49(22-36)33-23(17-26(39)29-21-44-20-28(47-29)24-9-13-45-46-19-24)5-7-31(32(33)37(41,42)43)51-30-8-6-25(38)18-27(30)40/h5-9,13,17-21H,4,10-12,14-16,22H2,1-3H3/b26-17-
• InChIKey: VXNCOHHDZPMWCM-ONUIUJJFSA-N
• XLogP: 9.11
• TPSA: 93.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.72
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 171629924) is tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)c4cncc(-c5ccnnc5)n4)ccc(Oc4ccc(F)cc4F)c3C(F)(F)F)C2)CC1.

What is the InChIKey of tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is VXNCOHHDZPMWCM-ONUIUJJFSA-N. The full InChI is InChI=1S/C37H36F6N6O3/c1-35(2,3)52-34(50)48-15-11-36(12-16-48)10-4-14-49(22-36)33-23(17-26(39)29-21-44-20-28(47-29)24-9-13-45-46-19-24)5-7-31(32(33)37(41,42)43)51-30-8-6-25(38)18-27(30)40/h5-9,13,17-21H,4,10-12,14-16,22H2,1-3H3/b26-17-.

What are the key properties of tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?

tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 726.72 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 171629924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).