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

C22H27F2N7O3S2 — CID 168679138

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-2H-indazole-5-sulfonamide (PubChem CID 168679138) has the molecular formula C22H27F2N7O3S2 and a molecular weight of 539.63 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]-2H-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]-2H-indazole-5-sulfonamide
• PubChem CID: 168679138
• Molecular Formula: C22H27F2N7O3S2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-2H-indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)[nH]nc23)CC1
• InChI: InChI=1S/C22H27F2N7O3S2/c1-12(2)21(32)31-8-6-30(7-9-31)15-11-13(36(33,34)29-22(3)4-5-22)10-14-16(15)25-26-17(14)19-27-28-20(35-19)18(23)24/h10-12,18,29H,4-9H2,1-3H3,(H,25,26)
• InChIKey: WTMYQCLTBKILGL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2H-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]-2H-indazole-5-sulfonamide (CID 168679138) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-2H-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]-2H-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]-2H-indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)[nH]nc23)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]-2H-indazole-5-sulfonamide?

The InChIKey is WTMYQCLTBKILGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O3S2/c1-12(2)21(32)31-8-6-30(7-9-31)15-11-13(36(33,34)29-22(3)4-5-22)10-14-16(15)25-26-17(14)19-27-28-20(35-19)18(23)24/h10-12,18,29H,4-9H2,1-3H3,(H,25,26).

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]-2H-indazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-2H-indazole-5-sulfonamide has a molecular weight of 539.63 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2H-indazole-5-sulfonamide is sourced from PubChem (CID 168679138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).