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

C30H42F2N8O4S2Si — CID 169044768

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044768) has the molecular formula C30H42F2N8O4S2Si and a molecular weight of 708.93 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• PubChem CID: 169044768
• Molecular Formula: C30H42F2N8O4S2Si
• Molecular Weight: 708.93 g/mol
• Exact Mass: 708.25
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3CC)CC1
• InChI: InChI=1S/C30H42F2N8O4S2Si/c1-8-39-25-22(24(36-39)27-34-35-28(45-27)26(31)32)17-21(18-23(25)37-11-13-38(14-12-37)29(41)20(2)3)46(42,43)40(30(33-4)9-10-30)19-44-15-16-47(5,6)7/h17-18,20,26H,8-16,19H2,1-3,5-7H3
• InChIKey: BQQSWDXXCACLTK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	5.53
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': 'Carbo_cation/anion', '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]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044768) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

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

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3CC)CC1.

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

The InChIKey is BQQSWDXXCACLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N8O4S2Si/c1-8-39-25-22(24(36-39)27-34-35-28(45-27)26(31)32)17-21(18-23(25)37-11-13-38(14-12-37)29(41)20(2)3)46(42,43)40(30(33-4)9-10-30)19-44-15-16-47(5,6)7/h17-18,20,26H,8-16,19H2,1-3,5-7H3.

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 708.93 g/mol, XLogP of 5.53, 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]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).