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

C23H26F2N8O3S2 — CID 168679151

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679151) has the molecular formula C23H26F2N8O3S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• PubChem CID: 168679151
• Molecular Formula: C23H26F2N8O3S2
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.15
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C23H26F2N8O3S2/c1-13(2)22(34)33-8-6-32(7-9-33)16-11-14(38(35,36)30-23(12-26)4-5-23)10-15-17(29-31(3)18(15)16)20-27-28-21(37-20)19(24)25/h10-11,13,19,30H,4-9H2,1-3H3
• InChIKey: QPZODPKQAZXYOO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679151) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1.

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

The InChIKey is QPZODPKQAZXYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O3S2/c1-13(2)22(34)33-8-6-32(7-9-33)16-11-14(38(35,36)30-23(12-26)4-5-23)10-15-17(29-31(3)18(15)16)20-27-28-21(37-20)19(24)25/h10-11,13,19,30H,4-9H2,1-3H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 564.64 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).