5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H23F2N7O4 — CID 24872364

About 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 24872364) has the molecular formula C29H23F2N7O4 and a molecular weight of 571.54 g/mol. Its IUPAC name is 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 24872364
• Molecular Formula: C29H23F2N7O4
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.18
• IUPAC Name: 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)NCc5ccc(F)cc5)n5ncc(F)c5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C29H23F2N7O4/c30-19-5-2-15(3-6-19)11-34-29(42)22-10-21(36-27-20(31)13-35-38(22)27)28(41)33-12-16-1-4-17-7-8-37(14-18(17)9-16)24-23(32)25(39)26(24)40/h1-6,9-10,13H,7-8,11-12,14,32H2,(H,33,41)(H,34,42)
• InChIKey: LUAPVLWLZRFWFH-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 24872364) is 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)NCc5ccc(F)cc5)n5ncc(F)c5n4)cc3C2)c(=O)c1=O.

What is the InChIKey of 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is LUAPVLWLZRFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O4/c30-19-5-2-15(3-6-19)11-34-29(42)22-10-21(36-27-20(31)13-35-38(22)27)28(41)33-12-16-1-4-17-7-8-37(14-18(17)9-16)24-23(32)25(39)26(24)40/h1-6,9-10,13H,7-8,11-12,14,32H2,(H,33,41)(H,34,42).

What are the key properties of 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 571.54 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-fluoro-7-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 24872364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).