2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide

C19H14F3N5O4 — CID 176971810

IUPAC2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3cc(C(=O)Nc4ccc(C(F)(F)F)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H14F3N5O4/c20-19(21,22)13-4-5-14(26-25-13)23-16(29)9-1-2-11-10(7-9)8-27(18(11)31)12-3-6-15(28)24-17(12)30/h1-2,4-5,7,12H,3,6,8H2,(H,23,26,29)(H,24,28,30)
InChIKeyGBABQVPLZRQRCD-UHFFFAOYSA-N
MW433.35 g/mol
LogP1.51
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide (PubChem CID 176971810) has the molecular formula C19H14F3N5O4 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide
PubChem CID176971810
Molecular FormulaC19H14F3N5O4
Molecular Weight433.35 g/mol
Exact Mass433.10
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3cc(C(=O)Nc4ccc(C(F)(F)F)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H14F3N5O4/c20-19(21,22)13-4-5-14(26-25-13)23-16(29)9-1-2-11-10(7-9)8-27(18(11)31)12-3-6-15(28)24-17(12)30/h1-2,4-5,7,12H,3,6,8H2,(H,23,26,29)(H,24,28,30)
InChIKeyGBABQVPLZRQRCD-UHFFFAOYSA-N
XLogP1.51
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 51.51
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-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide (CID 176971810) is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide is O=C1CCC(N2Cc3cc(C(=O)Nc4ccc(C(F)(F)F)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide?
The InChIKey is GBABQVPLZRQRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4/c20-19(21,22)13-4-5-14(26-25-13)23-16(29)9-1-2-11-10(7-9)8-27(18(11)31)12-3-6-15(28)24-17(12)30/h1-2,4-5,7,12H,3,6,8H2,(H,23,26,29)(H,24,28,30).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide?
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide has a molecular weight of 433.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[6-(trifluoromethyl)pyridazin-3-yl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 176971810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).