1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C24H30F2N4O — CID 45221335

About 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 45221335) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• PubChem CID: 45221335
• Molecular Formula: C24H30F2N4O
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• SMILES: CN(CC(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1)Cc1cccnc1
• InChI: InChI=1S/C24H30F2N4O/c1-28(14-20-4-2-9-27-13-20)16-23(31)30-11-8-24(18-30)7-3-10-29(17-24)15-19-5-6-21(25)22(26)12-19/h2,4-6,9,12-13H,3,7-8,10-11,14-18H2,1H3
• InChIKey: MTYCKSPNIOZDNB-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The IUPAC name of 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 45221335) is 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

What is the SMILES notation for 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The canonical SMILES for 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1)Cc1cccnc1.

What is the InChIKey of 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The InChIKey is MTYCKSPNIOZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-28(14-20-4-2-9-27-13-20)16-23(31)30-11-8-24(18-30)7-3-10-29(17-24)15-19-5-6-21(25)22(26)12-19/h2,4-6,9,12-13H,3,7-8,10-11,14-18H2,1H3.

What are the key properties of 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 428.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 45221335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).