3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

C31H47F2N7O4S2Si — CID 169044963

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044963) has the molecular formula C31H47F2N7O4S2Si and a molecular weight of 711.98 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• PubChem CID: 169044963
• Molecular Formula: C31H47F2N7O4S2Si
• Molecular Weight: 711.98 g/mol
• Exact Mass: 711.29
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C31H47F2N7O4S2Si/c1-20(2)30(41)38-13-11-37(12-14-38)24-18-22(46(42,43)39(31(5)9-10-31)19-44-15-16-47(6,7)8)17-23-25(36-40(21(3)4)26(23)24)28-34-35-29(45-28)27(32)33/h17-18,20-21,27H,9-16,19H2,1-8H3
• InChIKey: YHOZDGJSIIOOMF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 113.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044963) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C(C)C)c23)CC1.

What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The InChIKey is YHOZDGJSIIOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F2N7O4S2Si/c1-20(2)30(41)38-13-11-37(12-14-38)24-18-22(46(42,43)39(31(5)9-10-31)19-44-15-16-47(6,7)8)17-23-25(36-40(21(3)4)26(23)24)28-34-35-29(45-28)27(32)33/h17-18,20-21,27H,9-16,19H2,1-8H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 711.98 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).