2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane

C33H35F6N5O — CID 171630041

About 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane

2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane (PubChem CID 171630041) has the molecular formula C33H35F6N5O and a molecular weight of 631.67 g/mol. Its IUPAC name is 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane
• PubChem CID: 171630041
• Molecular Formula: C33H35F6N5O
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.27
• IUPAC Name: 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane
• SMILES: CCN1CCC2(CCCN(c3c(/C=C(\F)c4cncc(N5CC(F)(F)C5)n4)ccc(Oc4ccccc4)c3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C33H35F6N5O/c1-2-42-15-12-31(13-16-42)11-6-14-43(20-31)30-23(9-10-27(29(30)33(37,38)39)45-24-7-4-3-5-8-24)17-25(34)26-18-40-19-28(41-26)44-21-32(35,36)22-44/h3-5,7-10,17-19H,2,6,11-16,20-22H2,1H3/b25-17-
• InChIKey: OCQHYJKJSZOQSP-UQQQWYQISA-N
• XLogP: 7.91
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane?

The IUPAC name of 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane (CID 171630041) is 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane?

The canonical SMILES for 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane is CCN1CCC2(CCCN(c3c(/C=C(\F)c4cncc(N5CC(F)(F)C5)n4)ccc(Oc4ccccc4)c3C(F)(F)F)C2)CC1.

What is the InChIKey of 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane?

The InChIKey is OCQHYJKJSZOQSP-UQQQWYQISA-N. The full InChI is InChI=1S/C33H35F6N5O/c1-2-42-15-12-31(13-16-42)11-6-14-43(20-31)30-23(9-10-27(29(30)33(37,38)39)45-24-7-4-3-5-8-24)17-25(34)26-18-40-19-28(41-26)44-21-32(35,36)22-44/h3-5,7-10,17-19H,2,6,11-16,20-22H2,1H3/b25-17-.

What are the key properties of 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane?

2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 631.67 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 171630041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).