N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H16F3N5O3S — CID 3479801

About N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3479801) has the molecular formula C30H16F3N5O3S and a molecular weight of 583.55 g/mol. Its IUPAC name is N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3479801
• Molecular Formula: C30H16F3N5O3S
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.09
• IUPAC Name: N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C30H16F3N5O3S/c31-30(32,33)24-14-21(23-10-5-13-42-23)34-25-15-22(36-38(24)25)27(39)35-20-12-11-19-26-17(20)8-4-9-18(26)28(40)37(29(19)41)16-6-2-1-3-7-16/h1-15H,(H,35,39)
• InChIKey: QRHVIKTYDSRAHE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3479801) is N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.

What is the InChIKey of N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is QRHVIKTYDSRAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F3N5O3S/c31-30(32,33)24-14-21(23-10-5-13-42-23)34-25-15-22(36-38(24)25)27(39)35-20-12-11-19-26-17(20)8-4-9-18(26)28(40)37(29(19)41)16-6-2-1-3-7-16/h1-15H,(H,35,39).

What are the key properties of N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 583.55 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3479801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).