4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H40F2N6O6 — CID 146598635

IUPAC4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C32H40F2N6O6/c33-29(34)28-23(35)18-39(37-28)20-7-5-19(6-8-20)17-38-13-11-21(12-14-38)45-15-2-16-46-25-4-1-3-22-27(25)32(44)40(31(22)43)24-9-10-26(41)36-30(24)42/h1,3-4,18-21,24,29H,2,5-17,35H2,(H,36,41,42)
InChIKeyTVUJMGODLYXSIJ-UHFFFAOYSA-N
MW642.70 g/mol
LogP3.49
Rot. Bonds11

About 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146598635) has the molecular formula C32H40F2N6O6 and a molecular weight of 642.70 g/mol. Its IUPAC name is 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146598635
Molecular FormulaC32H40F2N6O6
Molecular Weight642.70 g/mol
Exact Mass642.30
IUPAC Name4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C32H40F2N6O6/c33-29(34)28-23(35)18-39(37-28)20-7-5-19(6-8-20)17-38-13-11-21(12-14-38)45-15-2-16-46-25-4-1-3-22-27(25)32(44)40(31(22)43)24-9-10-26(41)36-30(24)42/h1,3-4,18-21,24,29H,2,5-17,35H2,(H,36,41,42)
InChIKeyTVUJMGODLYXSIJ-UHFFFAOYSA-N
XLogP3.49
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.70
LogP ≤ 53.49
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'}

Analyze 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146598635) is 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.
What is the InChIKey of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is TVUJMGODLYXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O6/c33-29(34)28-23(35)18-39(37-28)20-7-5-19(6-8-20)17-38-13-11-21(12-14-38)45-15-2-16-46-25-4-1-3-22-27(25)32(44)40(31(22)43)24-9-10-26(41)36-30(24)42/h1,3-4,18-21,24,29H,2,5-17,35H2,(H,36,41,42).
What are the key properties of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 642.70 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146598635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).