3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C32H42F2N6O6 — CID 146599728

IUPAC3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
SMILESNc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C[N+]([O-])(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C32H42F2N6O6/c33-30(34)29-25(35)18-39(37-29)21-7-5-20(6-8-21)17-38-13-11-22(12-14-38)45-15-2-16-46-27-4-1-3-23-24(27)19-40(44,32(23)43)26-9-10-28(41)36-31(26)42/h1,3-4,18,20-22,26,30H,2,5-17,19,35H2,(H,36,41,42)
InChIKeyCGDNGBUPJUUUFI-UHFFFAOYSA-N
MW644.72 g/mol
LogP3.86
Rot. Bonds11

About 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 146599728) has the molecular formula C32H42F2N6O6 and a molecular weight of 644.72 g/mol. Its IUPAC name is 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
PubChem CID146599728
Molecular FormulaC32H42F2N6O6
Molecular Weight644.72 g/mol
Exact Mass644.31
IUPAC Name3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
SMILESNc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C[N+]([O-])(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C32H42F2N6O6/c33-30(34)29-25(35)18-39(37-29)21-7-5-20(6-8-21)17-38-13-11-22(12-14-38)45-15-2-16-46-27-4-1-3-23-24(27)19-40(44,32(23)43)26-9-10-28(41)36-31(26)42/h1,3-4,18,20-22,26,30H,2,5-17,19,35H2,(H,36,41,42)
InChIKeyCGDNGBUPJUUUFI-UHFFFAOYSA-N
XLogP3.86
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.72
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 146599728) is 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is Nc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C[N+]([O-])(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.
What is the InChIKey of 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The InChIKey is CGDNGBUPJUUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N6O6/c33-30(34)29-25(35)18-39(37-29)21-7-5-20(6-8-21)17-38-13-11-22(12-14-38)45-15-2-16-46-27-4-1-3-23-24(27)19-40(44,32(23)43)26-9-10-28(41)36-31(26)42/h1,3-4,18,20-22,26,30H,2,5-17,19,35H2,(H,36,41,42).
What are the key properties of 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 644.72 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).