5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H20F2N4O4 — CID 167720617

IUPAC5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1(c2ccccc2NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1(F)F
InChIInChI=1S/C23H20F2N4O4/c24-23(25)11-22(23,26)15-3-1-2-4-16(15)27-10-12-5-6-13-14(9-12)21(33)29(20(13)32)17-7-8-18(30)28-19(17)31/h1-6,9,17,27H,7-8,10-11,26H2,(H,28,30,31)
InChIKeyVVIIZAZDQZKIAA-UHFFFAOYSA-N
MW454.43 g/mol
LogP1.89
Rot. Bonds5

About 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167720617) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167720617
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1(c2ccccc2NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1(F)F
InChIInChI=1S/C23H20F2N4O4/c24-23(25)11-22(23,26)15-3-1-2-4-16(15)27-10-12-5-6-13-14(9-12)21(33)29(20(13)32)17-7-8-18(30)28-19(17)31/h1-6,9,17,27H,7-8,10-11,26H2,(H,28,30,31)
InChIKeyVVIIZAZDQZKIAA-UHFFFAOYSA-N
XLogP1.89
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2-amino-3-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733333
2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
CID 167715697
5-[[(6-amino-2-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733851
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
5-[[(3-amino-2-hydroxy-2-methylpropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729863
5-[[[5-(aminomethyl)-1,2-oxazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724422
5-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738495
5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741759

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167720617) is 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1(c2ccccc2NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1(F)F.
What is the InChIKey of 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VVIIZAZDQZKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c24-23(25)11-22(23,26)15-3-1-2-4-16(15)27-10-12-5-6-13-14(9-12)21(33)29(20(13)32)17-7-8-18(30)28-19(17)31/h1-6,9,17,27H,7-8,10-11,26H2,(H,28,30,31).
What are the key properties of 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 454.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167720617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).