2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide

C25H36F2N4O2 — CID 177134552

IUPAC2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC2)CC(N2CCN(C)CC2)C3)cc1F
InChIInChI=1S/C25H36F2N4O2/c1-28-24(33)20(4-3-13-32)23-21(26)14-18(15-22(23)27)30-7-5-25(6-8-30)16-19(17-25)31-11-9-29(2)10-12-31/h13-15,19-20H,3-12,16-17H2,1-2H3,(H,28,33)
InChIKeyGDDAZVWSZIYGEY-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.77
Rot. Bonds7

About 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide

2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide (PubChem CID 177134552) has the molecular formula C25H36F2N4O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
PubChem CID177134552
Molecular FormulaC25H36F2N4O2
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC2)CC(N2CCN(C)CC2)C3)cc1F
InChIInChI=1S/C25H36F2N4O2/c1-28-24(33)20(4-3-13-32)23-21(26)14-18(15-22(23)27)30-7-5-25(6-8-30)16-19(17-25)31-11-9-29(2)10-12-31/h13-15,19-20H,3-12,16-17H2,1-2H3,(H,28,33)
InChIKeyGDDAZVWSZIYGEY-UHFFFAOYSA-N
XLogP2.77
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177028075
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167063486
N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 166143354
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 178055584
2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
CID 177160541
ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
CID 166458569
2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177338792
2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde
CID 166085380
5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]pyridine-3-carbaldehyde
CID 171849786

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide (CID 177134552) is 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC2)CC(N2CCN(C)CC2)C3)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide?
The InChIKey is GDDAZVWSZIYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N4O2/c1-28-24(33)20(4-3-13-32)23-21(26)14-18(15-22(23)27)30-7-5-25(6-8-30)16-19(17-25)31-11-9-29(2)10-12-31/h13-15,19-20H,3-12,16-17H2,1-2H3,(H,28,33).
What are the key properties of 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide?
2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide has a molecular weight of 462.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177134552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).