2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde

C32H27N7O5S — CID 164943896

About 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde

2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde (PubChem CID 164943896) has the molecular formula C32H27N7O5S and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde
• PubChem CID: 164943896
• Molecular Formula: C32H27N7O5S
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde
• SMILES: [2H]C([2H])([2H])n1ncc2cc(-c3c(-c4cnn(C)c4)n(S(=O)(=O)c4ccccc4)c4ncc5c(c34)C(CC=O)(CC=O)C(=O)N5C)ccc21
• InChI: InChI=1S/C32H27N7O5S/c1-36-19-22(17-34-36)29-26(20-9-10-24-21(15-20)16-35-38(24)3)27-28-25(37(2)31(42)32(28,11-13-40)12-14-41)18-33-30(27)39(29)45(43,44)23-7-5-4-6-8-23/h4-10,13-19H,11-12H2,1-3H3/i3D3
• InChIKey: UHDXDBKQXHZEEE-HPRDVNIFSA-N
• XLogP: 3.62
• TPSA: 142.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde?

The IUPAC name of 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde (CID 164943896) is 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde.

What is the SMILES notation for 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde?

The canonical SMILES for 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde is [2H]C([2H])([2H])n1ncc2cc(-c3c(-c4cnn(C)c4)n(S(=O)(=O)c4ccccc4)c4ncc5c(c34)C(CC=O)(CC=O)C(=O)N5C)ccc21.

What is the InChIKey of 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde?

The InChIKey is UHDXDBKQXHZEEE-HPRDVNIFSA-N. The full InChI is InChI=1S/C32H27N7O5S/c1-36-19-22(17-34-36)29-26(20-9-10-24-21(15-20)16-35-38(24)3)27-28-25(37(2)31(42)32(28,11-13-40)12-14-41)18-33-30(27)39(29)45(43,44)23-7-5-4-6-8-23/h4-10,13-19H,11-12H2,1-3H3/i3D3.

What are the key properties of 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde?

2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde has a molecular weight of 624.70 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde is sourced from PubChem (CID 164943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).