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

C25H33F2N7O3S2 — CID 168679150

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-ylindazole-5-sulfonamide (PubChem CID 168679150) has the molecular formula C25H33F2N7O3S2 and a molecular weight of 581.72 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-ylindazole-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-ylindazole-5-sulfonamide
• PubChem CID: 168679150
• Molecular Formula: C25H33F2N7O3S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-ylindazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C25H33F2N7O3S2/c1-14(2)24(35)33-10-8-32(9-11-33)18-13-16(39(36,37)31-25(5)6-7-25)12-17-19(30-34(15(3)4)20(17)18)22-28-29-23(38-22)21(26)27/h12-15,21,31H,6-11H2,1-5H3
• InChIKey: CPIZSYRJNLEKJW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ylindazole-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-ylindazole-5-sulfonamide (CID 168679150) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-ylindazole-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-ylindazole-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-ylindazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(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-ylindazole-5-sulfonamide?

The InChIKey is CPIZSYRJNLEKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O3S2/c1-14(2)24(35)33-10-8-32(9-11-33)18-13-16(39(36,37)31-25(5)6-7-25)12-17-19(30-34(15(3)4)20(17)18)22-28-29-23(38-22)21(26)27/h12-15,21,31H,6-11H2,1-5H3.

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-ylindazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-ylindazole-5-sulfonamide has a molecular weight of 581.72 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-ylindazole-5-sulfonamide is sourced from PubChem (CID 168679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).