9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane

C22H30F2N4 — CID 45206611

About 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane

9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 45206611) has the molecular formula C22H30F2N4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

• Compound Name: 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
• PubChem CID: 45206611
• Molecular Formula: C22H30F2N4
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.24
• IUPAC Name: 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
• SMILES: CCn1cc(CN2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)c(C)n1
• InChI: InChI=1S/C22H30F2N4/c1-3-28-14-19(17(2)25-28)13-27-11-9-22(16-27)8-5-10-26(15-22)12-18-6-4-7-20(23)21(18)24/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3
• InChIKey: DONUFVUODAUIOY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?

The IUPAC name of 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane (CID 45206611) is 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane.

What is the SMILES notation for 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?

The canonical SMILES for 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane is CCn1cc(CN2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)c(C)n1.

What is the InChIKey of 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?

The InChIKey is DONUFVUODAUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4/c1-3-28-14-19(17(2)25-28)13-27-11-9-22(16-27)8-5-10-26(15-22)12-18-6-4-7-20(23)21(18)24/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3.

What are the key properties of 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?

9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 388.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 45206611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).