7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

C21H22F2N8O3S2 — CID 168679166

About 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (PubChem CID 168679166) has the molecular formula C21H22F2N8O3S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

Molecular Properties

• Compound Name: 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
• PubChem CID: 168679166
• Molecular Formula: C21H22F2N8O3S2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.12
• IUPAC Name: 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
• SMILES: CC(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C21H22F2N8O3S2/c1-12(32)30-5-7-31(8-6-30)15-10-13(36(33,34)28-21(11-24)3-4-21)9-14-16(27-29(2)17(14)15)19-25-26-20(35-19)18(22)23/h9-10,18,28H,3-8H2,1-2H3
• InChIKey: OVRSROWJCHEJEP-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (CID 168679166) is 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

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

The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is CC(=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 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?

The InChIKey is OVRSROWJCHEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O3S2/c1-12(32)30-5-7-31(8-6-30)15-10-13(36(33,34)28-21(11-24)3-4-21)9-14-16(27-29(2)17(14)15)19-25-26-20(35-19)18(22)23/h9-10,18,28H,3-8H2,1-2H3.

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

7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide has a molecular weight of 536.59 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 168679166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).