2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile

C20H14F3N5O3 — CID 156867428

IUPAC2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1N
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-10(7-24)17(25)27-16(13)9-1-2-12-11(5-9)8-28(19(12)31)14-3-4-15(29)26-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H,26,29,30)
InChIKeyASWXJKABHRQTJQ-UHFFFAOYSA-N
MW429.36 g/mol
LogP1.98
Rot. Bonds2

About 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile

2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 156867428) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID156867428
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1N
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-10(7-24)17(25)27-16(13)9-1-2-12-11(5-9)8-28(19(12)31)14-3-4-15(29)26-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H,26,29,30)
InChIKeyASWXJKABHRQTJQ-UHFFFAOYSA-N
XLogP1.98
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 156867428) is 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cc(C(F)(F)F)c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1N.
What is the InChIKey of 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ASWXJKABHRQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-10(7-24)17(25)27-16(13)9-1-2-12-11(5-9)8-28(19(12)31)14-3-4-15(29)26-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H,26,29,30).
What are the key properties of 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 429.36 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 156867428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).