6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C32H26F2N8O6 — CID 143272639

About 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143272639) has the molecular formula C32H26F2N8O6 and a molecular weight of 656.61 g/mol. Its IUPAC name is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143272639
• Molecular Formula: C32H26F2N8O6
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.19
• IUPAC Name: 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1c(-c2noc(=O)[nH]2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3(F)F)ncn1
• InChI: InChI=1S/C32H26F2N8O6/c1-14-17-5-7-21(19(17)4-3-18(14)28-40-31(47)48-41-28)39-30(46)23-9-22(37-13-38-23)29(45)36-10-15-2-6-20-16(8-15)11-42(12-32(20,33)34)25-24(35)26(43)27(25)44/h2-4,6,8-9,13,21H,5,7,10-12,35H2,1H3,(H,36,45)(H,39,46)(H,40,41,47)/t21-/m0/s1
• InChIKey: ZOLRDDMJQUSYSA-NRFANRHFSA-N
• XLogP: 1.77
• TPSA: 206.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143272639) is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1c(-c2noc(=O)[nH]2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3(F)F)ncn1.

What is the InChIKey of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ZOLRDDMJQUSYSA-NRFANRHFSA-N. The full InChI is InChI=1S/C32H26F2N8O6/c1-14-17-5-7-21(19(17)4-3-18(14)28-40-31(47)48-41-28)39-30(46)23-9-22(37-13-38-23)29(45)36-10-15-2-6-20-16(8-15)11-42(12-32(20,33)34)25-24(35)26(43)27(25)44/h2-4,6,8-9,13,21H,5,7,10-12,35H2,1H3,(H,36,45)(H,39,46)(H,40,41,47)/t21-/m0/s1.

What are the key properties of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 656.61 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143272639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).