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

C25H28F2N6O4 — CID 138728745

IUPAC4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCN(CCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1C(F)F
InChIInChI=1S/C25H28F2N6O4/c26-22(27)21-17(28)13-32(30-21)15-8-11-31(12-9-15)10-2-4-14-3-1-5-16-20(14)25(37)33(24(16)36)18-6-7-19(34)29-23(18)35/h1,3,5,13,15,18,22H,2,4,6-12,28H2,(H,29,34,35)
InChIKeyOJPKTJPPKFBQOW-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.07
Rot. Bonds7

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

4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 138728745) has the molecular formula C25H28F2N6O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID138728745
Molecular FormulaC25H28F2N6O4
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCN(CCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1C(F)F
InChIInChI=1S/C25H28F2N6O4/c26-22(27)21-17(28)13-32(30-21)15-8-11-31(12-9-15)10-2-4-14-3-1-5-16-20(14)25(37)33(24(16)36)18-6-7-19(34)29-23(18)35/h1,3,5,13,15,18,22H,2,4,6-12,28H2,(H,29,34,35)
InChIKeyOJPKTJPPKFBQOW-UHFFFAOYSA-N
XLogP2.07
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 138728745) is 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cn(C2CCN(CCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1C(F)F.
What is the InChIKey of 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OJPKTJPPKFBQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O4/c26-22(27)21-17(28)13-32(30-21)15-8-11-31(12-9-15)10-2-4-14-3-1-5-16-20(14)25(37)33(24(16)36)18-6-7-19(34)29-23(18)35/h1,3,5,13,15,18,22H,2,4,6-12,28H2,(H,29,34,35).
What are the key properties of 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 514.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138728745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).