6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H14F3N5O3 — CID 156867392

IUPAC6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-15(25)26-17(12(13)7-24)9-1-2-11-10(5-9)8-28(19(11)31)14-3-4-16(29)27-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,26)(H,27,29,30)
InChIKeyXAFMUOXARTXQCT-UHFFFAOYSA-N
MW429.36 g/mol
LogP1.98
Rot. Bonds2

About 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 156867392) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID156867392
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-15(25)26-17(12(13)7-24)9-1-2-11-10(5-9)8-28(19(11)31)14-3-4-16(29)27-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,26)(H,27,29,30)
InChIKeyXAFMUOXARTXQCT-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 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 156867392) is 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XAFMUOXARTXQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)13-6-15(25)26-17(12(13)7-24)9-1-2-11-10(5-9)8-28(19(11)31)14-3-4-16(29)27-18(14)30/h1-2,5-6,14H,3-4,8H2,(H2,25,26)(H,27,29,30).
What are the key properties of 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(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 6-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 156867392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).